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Showing metabocard for 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA (HMDB0060211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:06:54 UTC
Update Date2022-03-07 03:17:41 UTC
HMDB IDHMDB0060211
Secondary Accession Numbers
  • HMDB60211
Metabolite Identification
Common Name3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA
Description3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more. 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866029
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)


  Mrv0541 05091314062D          

 72 74  0  0  0  0            999 V2000
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   -5.1615   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -3.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6272   -6.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0036   -6.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.5359   -4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6918   -4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0681   -3.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 72 25  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

HMDB0060211
     RDKit          3D
3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   18.4615   -2.9059    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771   -2.6770    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6213   -3.4602    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1703   -3.2886    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965   -1.8087    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4714   -1.6775    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608   -1.2042   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167   -0.7225   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718    0.6419   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.6616   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8990    2.2892   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    1.7689   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0548   -2.1798    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)


  Mrv0541 05091314062D          

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M  END
> <DATABASE_ID>
HMDB0060211

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36+,37+,38-,42-/m0/s1

> <INCHI_KEY>
GPKHWNMCLWDFOL-YYOOZTOSSA-N

> <FORMULA>
C43H70N7O18P3S

> <MOLECULAR_WEIGHT>
1098.038

> <EXACT_MASS>
1097.371088697

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
109.16412219535813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.108577595654118

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033632265301454

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139028656

> <JCHEM_PKA_STRONGEST_BASIC>
4.792622677735195

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
269.3403000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

HMDB0060211
     RDKit          3D
3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   18.4615   -2.9059    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771   -2.6770    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6213   -3.4602    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1703   -3.2886    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965   -1.8087    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4714   -1.6775    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608   -1.2042   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167   -0.7225   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718    0.6419   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.6616   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164    1.7907   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990    2.2892   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    1.7689   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947    0.5196   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627   -0.5574   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -0.4587   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -0.2338   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.9519   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    1.6435    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    2.7452    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    3.6760    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    2.6623    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    3.8487    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    4.7325    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    4.1015    1.2503 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.5902    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    1.5815    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.3692    1.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.0963    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.0704   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.3649    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -1.5442    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.8212   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.5701   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.0480   -2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.2212   -2.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4864    1.3939   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.5500   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    1.3341   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1843   -0.6577   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.4435   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764    1.6647    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    2.6551    1.4765 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5860    3.8623    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.8174    2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799    3.1588    1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078    1.8626    2.4848 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3135    0.5441    2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9784    1.9371    4.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4557    2.0015    1.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0893    0.7877    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633    0.8052    1.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9472   -0.4944    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5828   -0.7027   -0.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6832   -2.0851   -0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4454   -2.6954   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6762   -4.0327   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0589   -4.2761   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4042   -5.4442    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4111   -6.7165   -0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7503   -5.3455    1.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7542   -4.1400    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4134   -3.0111    1.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0583   -3.0452    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7023    0.0845   -1.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4227   -0.4332   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945    1.3806   -0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5772    2.1916   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3112    3.6179   -1.2383 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.3080    4.6997   -1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4818    4.1799   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1190    3.3051   -2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0548   -2.1798    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6395   -2.7299    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6939   -3.9516    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8865   -1.5780    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3402   -2.9798    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8831   -4.5443    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2429   -3.1234    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8771   -3.7969   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5165   -3.6106    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6160   -1.4396   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332   -1.2417    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773   -2.0194    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8570   -1.2312   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -1.3850   -2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7901   -1.0897   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    0.8232   -3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2201    2.6381   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2422    0.9242   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643    2.6402   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9364    3.2481   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    2.2988   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9335    0.7371    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755    0.1308    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909   -1.4603   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -1.0089   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.4300   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    0.3031   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -0.5139   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -1.1672   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    0.7361   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    1.7394   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    0.9933    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    2.2022    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    2.6595   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.6934    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    2.8660    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.1635   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    2.0959    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.4790    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4924    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.7507   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.9332    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -1.1456    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.6204    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.4155   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -0.3849   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    1.9215   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.5929   -3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    1.7985   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    2.0845   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071   -0.8015   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -1.6019   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2825   -0.5567   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    0.9248    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    2.3892   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    2.5043    3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5786    2.6711    4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4266    0.1143    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1464    0.3056    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1382    1.3725    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5551   -0.1720   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1246   -2.2079   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3176   -7.2272   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5662   -7.1810   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0279   -4.0354    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1909    0.2553   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3677   -1.3891   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6204    1.8403   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3727    3.7943   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8577    2.6536   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 29 30  1  0
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 32 33  1  0
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  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  7 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
 10 89  1  0
 11 90  1  0
 11 91  1  0
 12 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 18102  1  0
 18103  1  0
 19104  1  0
 19105  1  0
 22106  1  0
 22107  1  0
 26108  1  0
 26109  1  0
 27110  1  0
 27111  1  0
 30112  1  0
 31113  1  0
 31114  1  0
 32115  1  0
 32116  1  0
 35117  1  0
 36118  1  6
 37119  1  0
 39120  1  0
 39121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 40125  1  0
 41126  1  0
 41127  1  0
 45128  1  0
 49129  1  0
 51130  1  0
 51131  1  0
 52132  1  1
 54133  1  1
 56134  1  0
 60135  1  0
 60136  1  0
 62137  1  0
 65138  1  6
 66139  1  0
 67140  1  1
 71141  1  0
 72142  1  0
M  END
Download

PDB for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -38.213 -14.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.635  -6.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.659  -7.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -38.504 -12.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -37.340 -11.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -37.631 -10.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -36.467  -9.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -36.758  -7.783   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -35.594  -6.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -34.139  -7.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -32.974  -6.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -33.265  -4.758   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -34.721  -4.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -35.012  -2.742   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -33.848  -1.734   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -32.392  -2.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -31.228  -1.230   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.773  -1.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.609  -0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -27.154  -1.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -26.863  -2.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.931  -1.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.640  -2.742   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.005  -1.230   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.169  -2.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.244  -2.238   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.069 -12.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.856  -8.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.582 -19.089   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.642 -17.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.408  -3.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.061 -13.213   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.386  -0.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.788  -2.742   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.525 -19.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.927 -14.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.527 -13.082   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.438  -5.262   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.454 -20.698   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.124 -18.051   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.893  -4.758   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.092 -15.509   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.147  -6.774   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -2.855 -22.117   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0     -17.550  -1.734   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -13.184  -3.246   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -4.983 -20.508   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -4.652 -17.861   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -0.991 -19.339   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -1.960 -17.043   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0     -25.117  -4.758   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -16.677   0.787   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -22.497  -4.254   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.573 -14.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.274  -4.254   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.057  -5.766   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.779 -13.333   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.349 -11.823   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.839 -10.253   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.425 -10.168   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.754 -12.184   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.819 -11.815   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.622 -10.594   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.581 -12.340   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.401  -8.791   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -3.410 -14.713   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.731 -11.763   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.598 -10.012   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0       0.809 -11.793   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      -6.590 -11.176   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      -9.110 -10.303   0.000  0.00  0.00           P+0
HETATM   72  S   UNK     0     -21.624  -1.734   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4    1    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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   31                                                       
CONECT   22   23   33                                                       
CONECT   23   22   46                                                       
CONECT   24   25   45                                                       
CONECT   25   24   72                                                       
CONECT   26   31   34                                                       
CONECT   27   32   64                                                       
CONECT   28   43   65                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   26   51                                                  
CONECT   32   27   37   66                                                  
CONECT   33   22   45   52                                                  
CONECT   34   26   53   72                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   54                                                  
CONECT   37   32   36   67                                                  
CONECT   38   41   43   55                                                  
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   56                                                  
CONECT   42   36   50   66                                                  
CONECT   43    2    3   28   38                                             
CONECT   44   39                                                            
CONECT   45   24   33                                                       
CONECT   46   23   41                                                       
CONECT   47   29   39                                                       
CONECT   48   29   40                                                       
CONECT   49   30   35                                                       
CONECT   50   30   40   42                                                  
CONECT   51   31                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   41                                                            
CONECT   57   69                                                            
CONECT   58   69                                                            
CONECT   59   69                                                            
CONECT   60   70                                                            
CONECT   61   70                                                            
CONECT   62   71                                                            
CONECT   63   71                                                            
CONECT   64   27   70                                                       
CONECT   65   28   71                                                       
CONECT   66   32   42                                                       
CONECT   67   37   69                                                       
CONECT   68   70   71                                                       
CONECT   69   57   58   59   67                                             
CONECT   70   60   61   64   68                                             
CONECT   71   62   63   65   68                                             
CONECT   72   25   34                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

COMPND    HMDB0060211
HETATM    1  C1  UNL     1      18.461  -2.906   2.611  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.977  -2.677   2.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.621  -3.460   1.094  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.170  -3.289   0.775  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.897  -1.809   0.532  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.471  -1.677   0.217  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.961  -1.204  -0.894  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.717  -0.722  -2.021  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.672   0.642  -2.467  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.076   1.662  -1.996  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.216   1.791  -0.808  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.899   2.289  -1.234  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.728   1.769  -1.039  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.495   0.520  -0.309  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.863  -0.557  -1.060  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.561  -0.459  -1.695  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.282  -0.234  -1.063  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.748   0.952  -0.427  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.364   1.644   0.716  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.429   2.745   1.168  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.882   3.676   1.772  1.00  0.00           O  
HETATM   22  C21 UNL     1       3.988   2.662   0.868  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.301   3.849   1.373  1.00  0.00           C  
HETATM   24  O2  UNL     1       3.958   4.733   1.920  1.00  0.00           O  
HETATM   25  S1  UNL     1       1.560   4.101   1.250  1.00  0.00           S  
HETATM   26  C23 UNL     1       0.716   2.590   0.721  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.674   1.582   1.831  1.00  0.00           C  
HETATM   28  N1  UNL     1       0.108   0.369   1.449  1.00  0.00           N  
HETATM   29  C25 UNL     1      -0.827   0.096   0.675  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.531   1.070  -0.003  1.00  0.00           O  
HETATM   31  C26 UNL     1      -1.177  -1.365   0.491  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.652  -1.544   0.658  1.00  0.00           C  
HETATM   33  N2  UNL     1      -3.393  -0.821  -0.300  1.00  0.00           N  
HETATM   34  C28 UNL     1      -3.195  -0.570  -1.510  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.035  -1.048  -2.159  1.00  0.00           O  
HETATM   36  C29 UNL     1      -4.141   0.221  -2.326  1.00  0.00           C  
HETATM   37  O5  UNL     1      -3.486   1.394  -2.746  1.00  0.00           O  
HETATM   38  C30 UNL     1      -5.405   0.550  -1.617  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.271   1.334  -2.630  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.184  -0.658  -1.190  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.197   1.444  -0.424  1.00  0.00           C  
HETATM   42  O6  UNL     1      -6.476   1.665   0.125  1.00  0.00           O  
HETATM   43  P1  UNL     1      -6.425   2.655   1.476  1.00  0.00           P  
HETATM   44  O7  UNL     1      -5.586   3.862   1.205  1.00  0.00           O  
HETATM   45  O8  UNL     1      -5.770   1.817   2.817  1.00  0.00           O  
HETATM   46  O9  UNL     1      -7.980   3.159   1.925  1.00  0.00           O  
HETATM   47  P2  UNL     1      -8.908   1.863   2.485  1.00  0.00           P  
HETATM   48  O10 UNL     1      -8.314   0.544   2.043  1.00  0.00           O  
HETATM   49  O11 UNL     1      -8.978   1.937   4.154  1.00  0.00           O  
HETATM   50  O12 UNL     1     -10.456   2.002   1.820  1.00  0.00           O  
HETATM   51  C34 UNL     1     -11.089   0.788   1.722  1.00  0.00           C  
HETATM   52  C35 UNL     1     -12.463   0.805   1.152  1.00  0.00           C  
HETATM   53  O13 UNL     1     -12.947  -0.494   1.127  1.00  0.00           O  
HETATM   54  C36 UNL     1     -13.583  -0.703  -0.065  1.00  0.00           C  
HETATM   55  N3  UNL     1     -13.683  -2.085  -0.416  1.00  0.00           N  
HETATM   56  C37 UNL     1     -13.445  -2.695  -1.587  1.00  0.00           C  
HETATM   57  N4  UNL     1     -13.676  -4.033  -1.441  1.00  0.00           N  
HETATM   58  C38 UNL     1     -14.059  -4.276  -0.186  1.00  0.00           C  
HETATM   59  C39 UNL     1     -14.404  -5.444   0.461  1.00  0.00           C  
HETATM   60  N5  UNL     1     -14.411  -6.717  -0.171  1.00  0.00           N  
HETATM   61  N6  UNL     1     -14.750  -5.345   1.762  1.00  0.00           N  
HETATM   62  C40 UNL     1     -14.754  -4.140   2.396  1.00  0.00           C  
HETATM   63  N7  UNL     1     -14.413  -3.011   1.745  1.00  0.00           N  
HETATM   64  C41 UNL     1     -14.058  -3.045   0.445  1.00  0.00           C  
HETATM   65  C42 UNL     1     -12.702   0.085  -1.044  1.00  0.00           C  
HETATM   66  O14 UNL     1     -11.423  -0.433  -1.106  1.00  0.00           O  
HETATM   67  C43 UNL     1     -12.595   1.381  -0.215  1.00  0.00           C  
HETATM   68  O15 UNL     1     -11.577   2.192  -0.639  1.00  0.00           O  
HETATM   69  P3  UNL     1     -12.311   3.618  -1.238  1.00  0.00           P  
HETATM   70  O16 UNL     1     -11.308   4.700  -1.471  1.00  0.00           O  
HETATM   71  O17 UNL     1     -13.482   4.180  -0.133  1.00  0.00           O  
HETATM   72  O18 UNL     1     -13.119   3.305  -2.682  1.00  0.00           O  
HETATM   73  H1  UNL     1      19.055  -2.180   2.051  1.00  0.00           H  
HETATM   74  H2  UNL     1      18.639  -2.730   3.695  1.00  0.00           H  
HETATM   75  H3  UNL     1      18.694  -3.952   2.373  1.00  0.00           H  
HETATM   76  H4  UNL     1      16.887  -1.578   2.162  1.00  0.00           H  
HETATM   77  H5  UNL     1      16.340  -2.980   3.173  1.00  0.00           H  
HETATM   78  H6  UNL     1      16.883  -4.544   1.227  1.00  0.00           H  
HETATM   79  H7  UNL     1      17.243  -3.123   0.234  1.00  0.00           H  
HETATM   80  H8  UNL     1      14.877  -3.797  -0.170  1.00  0.00           H  
HETATM   81  H9  UNL     1      14.516  -3.611   1.611  1.00  0.00           H  
HETATM   82  H10 UNL     1      15.616  -1.440  -0.179  1.00  0.00           H  
HETATM   83  H11 UNL     1      15.033  -1.242   1.513  1.00  0.00           H  
HETATM   84  H12 UNL     1      12.777  -2.019   1.014  1.00  0.00           H  
HETATM   85  H13 UNL     1      11.857  -1.231  -0.952  1.00  0.00           H  
HETATM   86  H14 UNL     1      13.429  -1.385  -2.938  1.00  0.00           H  
HETATM   87  H15 UNL     1      14.790  -1.090  -1.881  1.00  0.00           H  
HETATM   88  H16 UNL     1      14.288   0.823  -3.416  1.00  0.00           H  
HETATM   89  H17 UNL     1      13.220   2.638  -2.573  1.00  0.00           H  
HETATM   90  H18 UNL     1      12.242   0.924  -0.172  1.00  0.00           H  
HETATM   91  H19 UNL     1      12.664   2.640  -0.153  1.00  0.00           H  
HETATM   92  H20 UNL     1      10.936   3.248  -1.802  1.00  0.00           H  
HETATM   93  H21 UNL     1       8.843   2.299  -1.450  1.00  0.00           H  
HETATM   94  H22 UNL     1       8.934   0.737   0.633  1.00  0.00           H  
HETATM   95  H23 UNL     1      10.475   0.131   0.131  1.00  0.00           H  
HETATM   96  H24 UNL     1       8.791  -1.460  -0.336  1.00  0.00           H  
HETATM   97  H25 UNL     1       9.641  -1.009  -1.800  1.00  0.00           H  
HETATM   98  H26 UNL     1       7.481  -1.430  -2.357  1.00  0.00           H  
HETATM   99  H27 UNL     1       7.616   0.303  -2.591  1.00  0.00           H  
HETATM  100  H28 UNL     1       5.464  -0.514  -1.871  1.00  0.00           H  
HETATM  101  H29 UNL     1       6.095  -1.167  -0.349  1.00  0.00           H  
HETATM  102  H30 UNL     1       4.633   0.736  -0.167  1.00  0.00           H  
HETATM  103  H31 UNL     1       5.602   1.739  -1.276  1.00  0.00           H  
HETATM  104  H32 UNL     1       6.667   0.993   1.543  1.00  0.00           H  
HETATM  105  H33 UNL     1       7.292   2.202   0.352  1.00  0.00           H  
HETATM  106  H34 UNL     1       3.905   2.659  -0.250  1.00  0.00           H  
HETATM  107  H35 UNL     1       3.548   1.693   1.186  1.00  0.00           H  
HETATM  108  H36 UNL     1      -0.352   2.866   0.505  1.00  0.00           H  
HETATM  109  H37 UNL     1       1.161   2.163  -0.175  1.00  0.00           H  
HETATM  110  H38 UNL     1       0.021   2.096   2.641  1.00  0.00           H  
HETATM  111  H39 UNL     1       1.645   1.479   2.376  1.00  0.00           H  
HETATM  112  H40 UNL     1      -2.309   1.492   0.496  1.00  0.00           H  
HETATM  113  H41 UNL     1      -0.753  -1.751  -0.434  1.00  0.00           H  
HETATM  114  H42 UNL     1      -0.677  -1.933   1.319  1.00  0.00           H  
HETATM  115  H43 UNL     1      -2.915  -1.146   1.673  1.00  0.00           H  
HETATM  116  H44 UNL     1      -2.946  -2.620   0.714  1.00  0.00           H  
HETATM  117  H45 UNL     1      -1.587  -0.415  -2.790  1.00  0.00           H  
HETATM  118  H46 UNL     1      -4.407  -0.385  -3.255  1.00  0.00           H  
HETATM  119  H47 UNL     1      -3.228   1.921  -1.958  1.00  0.00           H  
HETATM  120  H48 UNL     1      -6.647   0.593  -3.348  1.00  0.00           H  
HETATM  121  H49 UNL     1      -7.070   1.798  -2.046  1.00  0.00           H  
HETATM  122  H50 UNL     1      -5.600   2.085  -3.084  1.00  0.00           H  
HETATM  123  H51 UNL     1      -6.107  -0.801  -0.072  1.00  0.00           H  
HETATM  124  H52 UNL     1      -5.816  -1.602  -1.634  1.00  0.00           H  
HETATM  125  H53 UNL     1      -7.282  -0.557  -1.404  1.00  0.00           H  
HETATM  126  H54 UNL     1      -4.627   0.925   0.350  1.00  0.00           H  
HETATM  127  H55 UNL     1      -4.701   2.389  -0.658  1.00  0.00           H  
HETATM  128  H56 UNL     1      -5.638   2.504   3.531  1.00  0.00           H  
HETATM  129  H57 UNL     1      -9.579   2.671   4.429  1.00  0.00           H  
HETATM  130  H58 UNL     1     -10.427   0.114   1.119  1.00  0.00           H  
HETATM  131  H59 UNL     1     -11.146   0.306   2.740  1.00  0.00           H  
HETATM  132  H60 UNL     1     -13.138   1.373   1.841  1.00  0.00           H  
HETATM  133  H61 UNL     1     -14.555  -0.172  -0.044  1.00  0.00           H  
HETATM  134  H62 UNL     1     -13.125  -2.208  -2.490  1.00  0.00           H  
HETATM  135  H63 UNL     1     -15.318  -7.227  -0.265  1.00  0.00           H  
HETATM  136  H64 UNL     1     -13.566  -7.181  -0.555  1.00  0.00           H  
HETATM  137  H65 UNL     1     -15.028  -4.035   3.436  1.00  0.00           H  
HETATM  138  H66 UNL     1     -13.191   0.255  -1.998  1.00  0.00           H  
HETATM  139  H67 UNL     1     -11.368  -1.389  -0.852  1.00  0.00           H  
HETATM  140  H68 UNL     1     -13.620   1.840  -0.337  1.00  0.00           H  
HETATM  141  H69 UNL     1     -14.373   3.794  -0.379  1.00  0.00           H  
HETATM  142  H70 UNL     1     -13.858   2.654  -2.596  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7    7   84
CONECT    7    8   85
CONECT    8    9   86   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   13   92
CONECT   13   14   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21   21   22
CONECT   22   23  106  107
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  108  109
CONECT   27   28  110  111
CONECT   28   29   29
CONECT   29   30   31
CONECT   30  112
CONECT   31   32  113  114
CONECT   32   33  115  116
CONECT   33   34   34
CONECT   34   35   36
CONECT   35  117
CONECT   36   37   38  118
CONECT   37  119
CONECT   38   39   40   41
CONECT   39  120  121  122
CONECT   40  123  124  125
CONECT   41   42  126  127
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  128
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  129
CONECT   50   51
CONECT   51   52  130  131
CONECT   52   53   67  132
CONECT   53   54
CONECT   54   55   65  133
CONECT   55   56   64
CONECT   56   57   57  134
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  135  136
CONECT   61   62   62
CONECT   62   63  137
CONECT   63   64   64
CONECT   65   66   67  138
CONECT   66  139
CONECT   67   68  140
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  141
CONECT   72  142
END
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SMILES for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0060211 (3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA)

InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36+,37+,38-,42-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H70N7O18P3S
Average Molecular Weight1098.038
Monoisotopic Molecular Weight1097.371088697
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36+,37+,38-,42-/m0/s1
InChI KeyGPKHWNMCLWDFOL-YYOOZTOSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery-long-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Ketone
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.63ALOGPS
logP3.11ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area387.68 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity269.34 m³·mol⁻¹ChemAxon
Polarizability109.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-319.15830932474
DeepCCS[M+Na]+292.94330932474
AllCCS[M+H]+309.632859911
AllCCS[M+H-H2O]+310.132859911
AllCCS[M+NH4]+309.132859911
AllCCS[M+Na]+309.032859911
AllCCS[M-H]-322.432859911
AllCCS[M+Na-2H]-328.532859911
AllCCS[M+HCOO]-335.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 10V, Positive-QTOFsplash10-000i-4801910200-65c86d28cf4406fc2c882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 20V, Positive-QTOFsplash10-052r-1911720000-77d49d600d82335dbb662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 40V, Positive-QTOFsplash10-000i-1900400000-25729fc01f6ea6f0d3de2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 10V, Negative-QTOFsplash10-005a-9606241400-aa65a67c57c7d138a2882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 20V, Negative-QTOFsplash10-003r-5911210100-81542cf9d5d09de1e0e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-0a4761797a8388dca4d22017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769887
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.