Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:38:30 UTC

Update Date

2022-03-07 03:17:51 UTC

HMDB ID

HMDB0062260

Secondary Accession Numbers

HMDB62260

Metabolite Identification

Common Name

3S-hydroxydodecanoyl-CoA

Description

(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652303161704382D          

 68 70  0  0  1  0            999 V2000
   23.1282   -9.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -9.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8426   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1282  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4137   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6992  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8413  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861  -10.1776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7005   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4150  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1295   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5584   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2729  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9873   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -9.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.4163  -10.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308  -10.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2413   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5913   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9558   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3058   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8452   -5.6401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2577   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4327   -4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -5.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2742   -3.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.3174   -4.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3604   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1674   -2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9913   -2.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5029   -2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0904   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6425   -0.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3961   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1498   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8173   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7310   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9774   -2.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3099   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5799   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8755   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.4004   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0278   -4.3256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.8563   -3.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1994   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5863   -5.6846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.0342   -5.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1383   -6.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9732   -6.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 58  1  0  0  0  0
 52 58  1  0  0  0  0
 47 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 44 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
M  END

HMDB0062260
     RDKit          3D
3S-hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   11.1991    2.3439    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410    1.3425    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137    0.9740    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6524   -0.0181    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -0.3644   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252   -0.9943   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2808   -2.2810   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -2.9705   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -2.0981   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -2.7746   -1.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8249   -3.0232   -2.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -1.8710   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.6293    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -0.7065    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -2.5717    1.1252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -3.6741    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -2.9483   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.2314    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.3043    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.3466    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.0770    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.1975    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.4199   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.3329   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.6411   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.9471   -0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.1990   -1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.1070   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.6089   -2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.2168    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5967   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    2.6081   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    2.1127    0.2071 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6879    3.2271    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.5729    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    0.8514   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -0.2288    0.0967 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9122   -1.6331   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -0.2206    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    0.0969   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    0.6216   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    0.9143   -1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3719   -0.2260   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479    0.1143   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1481   -1.0030    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8320   -1.7129    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7482   -2.6901    1.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6555   -2.6197    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7684   -3.3889    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1423   -4.4883    0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4914   -3.0520   -1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1153   -2.0199   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -1.2752   -1.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2512   -1.5558   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7416    0.9423    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6286    1.6354    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706    1.8813   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9239    2.5163    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2447    4.1944    0.0992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1441    5.0282    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7186    4.4587    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4470    4.5929   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138    2.8755    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    3.0793    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    1.8304    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730    0.4495    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548    1.7452    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    0.5752    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747    1.9074    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   -0.9470    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6087    0.4449    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7244   -1.0417   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370    0.5314   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933   -0.2654   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011   -1.1786   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246   -2.0516    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265   -2.9796   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242   -3.2840   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851   -3.8637   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9765    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -1.0989   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -3.7301   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -2.3318   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.8896   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -2.3456   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -4.3051    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -4.3391   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.3862   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -3.8104   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.2766    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.1301    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.0884    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0580    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.1896    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    2.5970   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.7584    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    0.0139   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9378   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.5571   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.8354   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.8419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    3.8571   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    3.8307    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    1.3031    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.6745   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.0052    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9198    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265   -0.0054   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719    1.5801   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8219    1.3078   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304    0.8495   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020   -1.5743    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1010   -4.4392    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4658   -5.3581    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7093   -1.7544   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0449    0.2759    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9659    0.9985    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7298    2.5712   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419    4.1703    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853    4.8200   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  1
 11 83  1  0
 12 84  1  0
 12 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 25 95  1  0
 26 96  1  1
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 35106  1  0
 39107  1  0
 41108  1  0
 41109  1  0
 42110  1  6
 44111  1  6
 46112  1  0
 50113  1  0
 50114  1  0
 52115  1  0
 55116  1  0
 56117  1  0
 57118  1  6
 61119  1  0
 62120  1  0
M  END

  Mrv1652303161704382D          

 68 70  0  0  1  0            999 V2000
   23.1282   -9.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -9.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8426   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1282  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4137   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6992  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8413  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861  -10.1776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7005   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4150  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1295   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5584   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2729  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9873   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -9.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.4163  -10.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308  -10.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2413   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5913   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9558   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3058   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8452   -5.6401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2577   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4327   -4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -5.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2742   -3.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.3174   -4.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3604   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1674   -2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9913   -2.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5029   -2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0904   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6425   -0.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3961   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1498   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8173   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7310   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9774   -2.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3099   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5799   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8755   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.4004   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0278   -4.3256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.8563   -3.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1994   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5863   -5.6846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.0342   -5.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1383   -6.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9732   -6.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 58  1  0  0  0  0
 52 58  1  0  0  0  0
 47 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 44 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062260

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CCCCCCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26?,27-,28-,32+/m0/s1

> <INCHI_KEY>
IJFLXRCJWPKGKJ-BSHUTGDISA-N

> <FORMULA>
C33H58N7O18P3S

> <MOLECULAR_WEIGHT>
965.84

> <EXACT_MASS>
965.277190224

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
91.56571339575932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-0.7748286936158082

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916805999037463

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201991277893308

> <JCHEM_PKA_STRONGEST_BASIC>
4.159816760494638

> <JCHEM_POLAR_SURFACE_AREA>
390.84

> <JCHEM_REFRACTIVITY>
220.80280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062260
     RDKit          3D
3S-hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   11.1991    2.3439    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410    1.3425    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137    0.9740    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6524   -0.0181    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -0.3644   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252   -0.9943   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2808   -2.2810   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -2.9705   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -2.0981   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -2.7746   -1.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8249   -3.0232   -2.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -1.8710   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.6293    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -0.7065    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -2.5717    1.1252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -3.6741    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -2.9483   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.2314    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.3043    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.3466    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.0770    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.1975    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.4199   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.3329   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.6411   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.9471   -0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.1990   -1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.1070   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.6089   -2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.2168    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5967   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    2.6081   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    2.1127    0.2071 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6879    3.2271    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.5729    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    0.8514   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -0.2288    0.0967 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9122   -1.6331   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -0.2206    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    0.0969   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    0.6216   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    0.9143   -1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3719   -0.2260   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479    0.1143   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1481   -1.0030    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8320   -1.7129    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7482   -2.6901    1.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6555   -2.6197    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7684   -3.3889    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1423   -4.4883    0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4914   -3.0520   -1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1153   -2.0199   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -1.2752   -1.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2512   -1.5558   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7416    0.9423    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6286    1.6354    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706    1.8813   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9239    2.5163    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2447    4.1944    0.0992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1441    5.0282    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7186    4.4587    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4470    4.5929   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138    2.8755    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    3.0793    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    1.8304    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730    0.4495    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548    1.7452    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    0.5752    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747    1.9074    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   -0.9470    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6087    0.4449    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7244   -1.0417   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370    0.5314   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933   -0.2654   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011   -1.1786   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246   -2.0516    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265   -2.9796   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242   -3.2840   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851   -3.8637   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9765    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -1.0989   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -3.7301   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -2.3318   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.8896   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -2.3456   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -4.3051    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -4.3391   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.3862   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -3.8104   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.2766    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.1301    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.0884    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0580    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.1896    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    2.5970   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.7584    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    0.0139   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9378   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.5571   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.8354   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.8419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    3.8571   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    3.8307    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    1.3031    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.6745   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.0052    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9198    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265   -0.0054   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719    1.5801   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8219    1.3078   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304    0.8495   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020   -1.5743    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1010   -4.4392    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4658   -5.3581    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7093   -1.7544   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0449    0.2759    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9659    0.9985    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7298    2.5712   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419    4.1703    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853    4.8200   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  1
 11 83  1  0
 12 84  1  0
 12 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 25 95  1  0
 26 96  1  1
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 35106  1  0
 39107  1  0
 41108  1  0
 41109  1  0
 42110  1  6
 44111  1  6
 46112  1  0
 50113  1  0
 50114  1  0
 52115  1  0
 55116  1  0
 56117  1  0
 57118  1  6
 61119  1  0
 62120  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      43.173 -17.458   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      44.506 -18.228   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      44.506 -16.688   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      43.173 -18.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.839 -18.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.505 -18.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.172 -18.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.838 -18.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.504 -18.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.171 -18.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.837 -18.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.503 -18.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.840 -18.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.174 -18.228   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      47.174 -16.688   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      48.507 -18.998   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      49.841 -18.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.175 -18.998   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      52.508 -18.228   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      53.842 -18.998   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      53.842 -20.538   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      55.176 -18.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.509 -18.998   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      57.843 -18.228   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      59.177 -18.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      59.177 -20.538   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      60.510 -18.228   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      60.510 -19.768   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0      61.844 -18.998   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      60.510 -16.688   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      62.050 -16.688   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.970 -16.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.510 -15.148   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      61.844 -14.378   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      61.844 -12.838   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      63.384 -12.838   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      60.304 -12.838   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      61.844 -11.298   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      63.178 -10.528   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      63.948 -11.862   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      62.408  -9.194   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      64.511  -9.758   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      64.511  -8.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      65.845  -7.448   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      65.926  -8.986   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      66.006  -5.917   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      67.512  -5.596   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      69.050  -5.516   0.000  0.00  0.00           H+0
HETATM   49  N   UNK     0      68.139  -4.189   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      67.369  -2.856   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      68.399  -1.711   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      69.806  -2.338   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      71.213  -1.711   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      71.374  -0.180   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      72.459  -2.617   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      72.298  -4.148   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      70.891  -4.775   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      69.645  -3.869   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      68.282  -6.930   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      68.834  -8.368   0.000  0.00  0.00           H+0
HETATM   61  O   UNK     0      69.814  -7.091   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      67.252  -8.074   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      66.932  -6.568   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0      67.572  -9.581   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      66.428 -10.611   0.000  0.00  0.00           P+0
HETATM   66  O   UNK     0      65.397  -9.467   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      67.458 -11.756   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      65.283 -11.642   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   62                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   59                                             
CONECT   48   47                                                            
CONECT   49   47   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   49   52                                                  
CONECT   59   47   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   44   63   64                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0062260
HETATM    1  C1  UNL     1      11.199   2.344   2.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.341   1.343   2.476  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.514   0.974   1.016  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.652  -0.018   0.846  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.836  -0.364  -0.609  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.625  -0.994  -1.228  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.281  -2.281  -0.525  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.064  -2.970  -1.105  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.844  -2.098  -0.964  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.626  -2.775  -1.539  1.00  0.00           C  
HETATM   11  O1  UNL     1       8.825  -3.023  -2.883  1.00  0.00           O  
HETATM   12  C11 UNL     1       7.398  -1.871  -1.344  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.178  -1.629   0.102  1.00  0.00           C  
HETATM   14  O2  UNL     1       7.794  -0.706   0.623  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.097  -2.572   1.125  1.00  0.00           S  
HETATM   16  C13 UNL     1       4.988  -3.674   0.276  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.845  -2.948  -0.462  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.025  -2.231   0.357  1.00  0.00           N  
HETATM   19  C15 UNL     1       2.713  -1.304   1.062  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.406  -1.347   1.656  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.463  -0.077   1.445  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.748   1.198   1.088  1.00  0.00           C  
HETATM   23  N2  UNL     1       2.524   1.420  -0.288  1.00  0.00           N  
HETATM   24  C18 UNL     1       1.472   1.333  -0.998  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.643   1.641  -2.361  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.123   0.947  -0.533  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.369  -0.199  -1.143  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.854   2.107  -0.667  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.996   2.609  -2.069  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.390   3.217   0.224  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.226   1.597  -0.194  1.00  0.00           C  
HETATM   32  O6  UNL     1      -3.146   2.608  -0.295  1.00  0.00           O  
HETATM   33  P1  UNL     1      -4.687   2.113   0.207  1.00  0.00           P  
HETATM   34  O7  UNL     1      -5.688   3.227   0.154  1.00  0.00           O  
HETATM   35  O8  UNL     1      -4.524   1.573   1.800  1.00  0.00           O  
HETATM   36  O9  UNL     1      -5.265   0.851  -0.750  1.00  0.00           O  
HETATM   37  P2  UNL     1      -6.218  -0.229   0.097  1.00  0.00           P  
HETATM   38  O10 UNL     1      -5.912  -1.633  -0.430  1.00  0.00           O  
HETATM   39  O11 UNL     1      -5.739  -0.221   1.713  1.00  0.00           O  
HETATM   40  O12 UNL     1      -7.869   0.097  -0.073  1.00  0.00           O  
HETATM   41  C24 UNL     1      -8.110   0.622  -1.335  1.00  0.00           C  
HETATM   42  C25 UNL     1      -9.590   0.914  -1.474  1.00  0.00           C  
HETATM   43  O13 UNL     1     -10.372  -0.226  -1.319  1.00  0.00           O  
HETATM   44  C26 UNL     1     -11.448   0.114  -0.530  1.00  0.00           C  
HETATM   45  N3  UNL     1     -12.148  -1.003   0.003  1.00  0.00           N  
HETATM   46  C27 UNL     1     -11.832  -1.713   1.108  1.00  0.00           C  
HETATM   47  N4  UNL     1     -12.748  -2.690   1.277  1.00  0.00           N  
HETATM   48  C28 UNL     1     -13.656  -2.620   0.292  1.00  0.00           C  
HETATM   49  C29 UNL     1     -14.768  -3.389   0.035  1.00  0.00           C  
HETATM   50  N5  UNL     1     -15.142  -4.488   0.879  1.00  0.00           N  
HETATM   51  N6  UNL     1     -15.491  -3.052  -1.060  1.00  0.00           N  
HETATM   52  C30 UNL     1     -15.115  -2.020  -1.832  1.00  0.00           C  
HETATM   53  N7  UNL     1     -14.027  -1.275  -1.572  1.00  0.00           N  
HETATM   54  C31 UNL     1     -13.251  -1.556  -0.487  1.00  0.00           C  
HETATM   55  C32 UNL     1     -10.742   0.942   0.558  1.00  0.00           C  
HETATM   56  O14 UNL     1     -11.629   1.635   1.338  1.00  0.00           O  
HETATM   57  C33 UNL     1      -9.971   1.881  -0.388  1.00  0.00           C  
HETATM   58  O15 UNL     1      -8.924   2.516   0.227  1.00  0.00           O  
HETATM   59  P3  UNL     1      -9.245   4.194   0.099  1.00  0.00           P  
HETATM   60  O16 UNL     1      -8.144   5.028   0.662  1.00  0.00           O  
HETATM   61  O17 UNL     1     -10.719   4.459   0.886  1.00  0.00           O  
HETATM   62  O18 UNL     1      -9.447   4.593  -1.540  1.00  0.00           O  
HETATM   63  H1  UNL     1      11.214   2.875   3.487  1.00  0.00           H  
HETATM   64  H2  UNL     1      11.355   3.079   1.703  1.00  0.00           H  
HETATM   65  H3  UNL     1      10.250   1.830   2.368  1.00  0.00           H  
HETATM   66  H4  UNL     1      11.973   0.449   3.022  1.00  0.00           H  
HETATM   67  H5  UNL     1      13.255   1.745   2.916  1.00  0.00           H  
HETATM   68  H6  UNL     1      11.577   0.575   0.598  1.00  0.00           H  
HETATM   69  H7  UNL     1      12.775   1.907   0.451  1.00  0.00           H  
HETATM   70  H8  UNL     1      13.432  -0.947   1.403  1.00  0.00           H  
HETATM   71  H9  UNL     1      14.609   0.445   1.199  1.00  0.00           H  
HETATM   72  H10 UNL     1      14.724  -1.042  -0.679  1.00  0.00           H  
HETATM   73  H11 UNL     1      14.137   0.531  -1.207  1.00  0.00           H  
HETATM   74  H12 UNL     1      11.793  -0.265  -1.204  1.00  0.00           H  
HETATM   75  H13 UNL     1      12.801  -1.179  -2.320  1.00  0.00           H  
HETATM   76  H14 UNL     1      12.025  -2.052   0.535  1.00  0.00           H  
HETATM   77  H15 UNL     1      13.126  -2.980  -0.629  1.00  0.00           H  
HETATM   78  H16 UNL     1      11.224  -3.284  -2.157  1.00  0.00           H  
HETATM   79  H17 UNL     1      10.885  -3.864  -0.460  1.00  0.00           H  
HETATM   80  H18 UNL     1       9.669  -1.977   0.151  1.00  0.00           H  
HETATM   81  H19 UNL     1       9.995  -1.099  -1.376  1.00  0.00           H  
HETATM   82  H20 UNL     1       8.465  -3.730  -0.986  1.00  0.00           H  
HETATM   83  H21 UNL     1       8.405  -2.332  -3.465  1.00  0.00           H  
HETATM   84  H22 UNL     1       7.625  -0.890  -1.830  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.509  -2.346  -1.775  1.00  0.00           H  
HETATM   86  H24 UNL     1       4.473  -4.305   1.031  1.00  0.00           H  
HETATM   87  H25 UNL     1       5.534  -4.339  -0.422  1.00  0.00           H  
HETATM   88  H26 UNL     1       4.288  -2.386  -1.309  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.259  -3.810  -0.934  1.00  0.00           H  
HETATM   90  H28 UNL     1       1.368  -1.277   2.673  1.00  0.00           H  
HETATM   91  H29 UNL     1       4.457  -0.130   0.983  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.591  -0.088   2.548  1.00  0.00           H  
HETATM   93  H31 UNL     1       3.353   2.058   1.506  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.781   1.190   1.657  1.00  0.00           H  
HETATM   95  H33 UNL     1       1.966   2.597  -2.574  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.185   0.758   0.561  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.898   0.014  -1.931  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.054   2.938  -2.268  1.00  0.00           H  
HETATM   99  H37 UNL     1      -0.406   3.557  -2.235  1.00  0.00           H  
HETATM  100  H38 UNL     1      -0.761   1.835  -2.830  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.131   2.842   1.124  1.00  0.00           H  
HETATM  102  H40 UNL     1       0.336   3.857  -0.338  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.243   3.831   0.614  1.00  0.00           H  
HETATM  104  H42 UNL     1      -2.161   1.303   0.885  1.00  0.00           H  
HETATM  105  H43 UNL     1      -2.480   0.675  -0.742  1.00  0.00           H  
HETATM  106  H44 UNL     1      -5.200   2.005   2.385  1.00  0.00           H  
HETATM  107  H45 UNL     1      -5.072  -0.920   1.888  1.00  0.00           H  
HETATM  108  H46 UNL     1      -7.726  -0.005  -2.165  1.00  0.00           H  
HETATM  109  H47 UNL     1      -7.572   1.580  -1.411  1.00  0.00           H  
HETATM  110  H48 UNL     1      -9.822   1.308  -2.493  1.00  0.00           H  
HETATM  111  H49 UNL     1     -12.130   0.849  -1.044  1.00  0.00           H  
HETATM  112  H50 UNL     1     -11.002  -1.574   1.786  1.00  0.00           H  
HETATM  113  H51 UNL     1     -15.101  -4.439   1.907  1.00  0.00           H  
HETATM  114  H52 UNL     1     -15.466  -5.358   0.428  1.00  0.00           H  
HETATM  115  H53 UNL     1     -15.709  -1.754  -2.719  1.00  0.00           H  
HETATM  116  H54 UNL     1     -10.045   0.276   1.103  1.00  0.00           H  
HETATM  117  H55 UNL     1     -11.966   0.998   2.029  1.00  0.00           H  
HETATM  118  H56 UNL     1     -10.730   2.571  -0.818  1.00  0.00           H  
HETATM  119  H57 UNL     1     -11.442   4.170   0.277  1.00  0.00           H  
HETATM  120  H58 UNL     1     -10.385   4.820  -1.749  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   12   82
CONECT   11   83
CONECT   12   13   84   85
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   90
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   95
CONECT   26   27   28   96
CONECT   27   97
CONECT   28   29   30   31
CONECT   29   98   99  100
CONECT   30  101  102  103
CONECT   31   32  104  105
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  106
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  107
CONECT   40   41
CONECT   41   42  108  109
CONECT   42   43   57  110
CONECT   43   44
CONECT   44   45   55  111
CONECT   45   46   54
CONECT   46   47   47  112
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  113  114
CONECT   51   52   52
CONECT   52   53  115
CONECT   53   54   54
CONECT   55   56   57  116
CONECT   56  117
CONECT   57   58  118
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  119
CONECT   62  120
END

HMDB0062260
     RDKit          3D
3S-hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   11.1991    2.3439    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410    1.3425    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137    0.9740    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6524   -0.0181    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -0.3644   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252   -0.9943   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2808   -2.2810   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -2.9705   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -2.0981   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -2.7746   -1.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8249   -3.0232   -2.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -1.8710   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.6293    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -0.7065    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -2.5717    1.1252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -3.6741    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -2.9483   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.2314    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -1.3043    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.3466    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.0770    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.1975    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.4199   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.3329   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.6411   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.9471   -0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.1990   -1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.1070   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.6089   -2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.2168    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5967   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    2.6081   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    2.1127    0.2071 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6879    3.2271    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.5729    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    0.8514   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -0.2288    0.0967 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9122   -1.6331   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -0.2206    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    0.0969   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    0.6216   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    0.9143   -1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3719   -0.2260   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479    0.1143   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1481   -1.0030    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8320   -1.7129    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7482   -2.6901    1.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6555   -2.6197    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7684   -3.3889    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1423   -4.4883    0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4914   -3.0520   -1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1153   -2.0199   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -1.2752   -1.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2512   -1.5558   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7416    0.9423    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6286    1.6354    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706    1.8813   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9239    2.5163    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2447    4.1944    0.0992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1441    5.0282    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7186    4.4587    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4470    4.5929   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138    2.8755    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    3.0793    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    1.8304    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730    0.4495    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548    1.7452    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    0.5752    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747    1.9074    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   -0.9470    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6087    0.4449    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7244   -1.0417   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370    0.5314   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933   -0.2654   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011   -1.1786   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246   -2.0516    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265   -2.9796   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242   -3.2840   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851   -3.8637   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9765    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -1.0989   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -3.7301   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -2.3318   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.8896   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -2.3456   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -4.3051    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -4.3391   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.3862   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -3.8104   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.2766    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.1301    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.0884    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0580    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.1896    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    2.5970   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.7584    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    0.0139   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9378   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.5571   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.8354   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.8419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    3.8571   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    3.8307    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    1.3031    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.6745   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.0052    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9198    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265   -0.0054   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5719    1.5801   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8219    1.3078   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304    0.8495   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020   -1.5743    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1010   -4.4392    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4658   -5.3581    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7093   -1.7544   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0449    0.2759    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9659    0.9985    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7298    2.5712   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419    4.1703    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853    4.8200   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  1
 11 83  1  0
 12 84  1  0
 12 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 25 95  1  0
 26 96  1  1
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 35106  1  0
 39107  1  0
 41108  1  0
 41109  1  0
 42110  1  6
 44111  1  6
 46112  1  0
 50113  1  0
 50114  1  0
 52115  1  0
 55116  1  0
 56117  1  0
 57118  1  6
 61119  1  0
 62120  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₃₃H₅₈N₇O₁₈P₃S

Average Molecular Weight

965.84

Monoisotopic Molecular Weight

965.277190224

IUPAC Name

Traditional Name

(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCCCCCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26?,27-,28-,32+/m0/s1

InChI Key

IJFLXRCJWPKGKJ-BSHUTGDISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Pentose monosaccharide
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Pyrimidine
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Oxolane
Amino acid or derivatives
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carbothioic s-ester
Secondary alcohol
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Organosulfur compound
Primary amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (LMFA07050017 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062260)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.89 g/l	ALOGPS
LogP	0.68	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.04	ALOGPS
logP	-0.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	220.8 m³·mol⁻¹	ChemAxon
Polarizability	91.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	305.866	30932474
DeepCCS	[M+Na]+	279.336	30932474
AllCCS	[M+H]+	281.7	32859911
AllCCS	[M+H-H2O]+	282.3	32859911
AllCCS	[M+NH4]+	281.0	32859911
AllCCS	[M+Na]+	280.8	32859911
AllCCS	[M-H]-	287.9	32859911
AllCCS	[M+Na-2H]-	293.4	32859911
AllCCS	[M+HCOO]-	299.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 10V, Positive-QTOF	splash10-000j-1945100203-e5eb0a8f5629352f7321	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 20V, Positive-QTOF	splash10-0079-0952200000-8154393876f8feeb627b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 40V, Positive-QTOF	splash10-000i-1922000000-bf81596a307cadbdb199	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 10V, Negative-QTOF	splash10-000t-2910122304-2c115c54afa9eccaf1f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 20V, Negative-QTOF	splash10-001i-3900201001-c8efd65d12f8ff51f5a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-9519cd3f172e1f9ecfdc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-8c98b8cded9aa6db9243	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 20V, Negative-QTOF	splash10-02bb-6300103519-afc11299e50e4161087f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 40V, Negative-QTOF	splash10-004v-7401701829-99e9688e682c07292b27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 10V, Positive-QTOF	splash10-00kb-0000000009-17f85f8d5c256f23020a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 20V, Positive-QTOF	splash10-03di-0000000094-69fae303dc4520f8c288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxydodecanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0002900000-c0b189a2bc5bfe9820e8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061157

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3S-hydroxydodecanoyl-CoA (HMDB0062260)

MOL for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

3D MOL for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

3D SDF for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

3D-SDF for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

PDB for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

3D PDB for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

SMILES for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

INCHI for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

Structure for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

3D Structure for HMDB0062260 (3S-hydroxydodecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra