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Showing metabocard for CoA-20-COOH-18-oxo-LTE4 (HMDB0012912)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:43 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012912
Secondary Accession Numbers
  • HMDB12912
Metabolite Identification
Common NameCoA-20-COOH-18-oxo-LTE4
DescriptionCoA-20-COOH-18-oxo-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

  Mrv1652305171804362D          

 80 82  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

HMDB0012912
     RDKit          3D
CoA-20-COOH-18-oxo-LTE4
147149  0  0  0  0  0  0  0  0999 V2000
   -8.8104   -2.9900    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5234   -1.4615    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9642   -0.6771    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -1.1123   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3327    0.1189   -1.7895 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4386    1.2658   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2509    1.2499   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671    1.7290   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482    0.9079   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    1.4413   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375    0.6433   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

  Mrv1652305171804362D          

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   -3.9954    4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 80 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012912

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)

> <INCHI_KEY>
HSPIWFCPBFIZFA-UHFFFAOYSA-N

> <FORMULA>
C44H67N8O23P3S2

> <MOLECULAR_WEIGHT>
1233.09

> <EXACT_MASS>
1232.297333791

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
117.74320518180214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-4.405071475620112

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.7887396656075607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8087487076012807

> <JCHEM_PKA_STRONGEST_BASIC>
9.130299723305829

> <JCHEM_POLAR_SURFACE_AREA>
501.55000000000007

> <JCHEM_REFRACTIVITY>
289.5426000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

HMDB0012912
     RDKit          3D
CoA-20-COOH-18-oxo-LTE4
147149  0  0  0  0  0  0  0  0999 V2000
   -8.8104   -2.9900    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9828   -1.8553    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234   -1.4615    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9642   -0.6771    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -1.1123   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3327    0.1189   -1.7895 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4386    1.2658   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -0.4580   -3.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8919    0.7224   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7206   -0.0292   -3.2481 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4516    0.7077   -4.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2933   -1.6352   -3.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3837    0.0643   -2.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4549   -0.0403   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8775    0.1009   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2839    1.3740   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5141    1.2480   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5448    1.3608   -0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8435    1.0069   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4264    1.3147    0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5198    1.8669    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5033    2.3789    2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6968    2.3648    3.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3575    2.8723    2.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2163    2.9073    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2439    2.4070    0.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3510    1.9009    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4883   -0.1042   -2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7327   -0.6189   -2.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7246   -0.9201   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6405   -1.5246   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4506   -3.1973   -0.6856 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.1636   -3.6516    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9287   -3.8850   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2762   -3.7687   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -2.4118    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320   -3.5969    2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.5446    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.8391    3.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.3926    1.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.3201    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.4867    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.9635    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.2073   -0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.1728    0.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.3602   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.3899    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.7159    1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.4180    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9763    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.7475   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.5452   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.7557    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    2.0643   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    1.6522   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    2.1699   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295    1.4475   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    0.0047   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971   -0.5977   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801   -0.1196   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    1.2499   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671    1.7290   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482    0.9079   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    1.4413   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375    0.6433   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2315    1.4384   -1.5218 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7993    0.8296   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8516   -0.4697   -2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3013   -1.5991   -2.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2503   -0.7176   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8620   -1.7828   -2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9156    0.3435   -3.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4846    0.5993    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4284   -0.0421    1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7252   -0.1091    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8170    0.0122    2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0670   -0.6761    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1382   -0.5759    4.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2769   -0.0461    5.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2977   -1.1360    5.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5863   -3.0388   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5801   -3.9636    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8816   -2.8273    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3949   -0.3643    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1138   -2.0689    3.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6287   -1.6649    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0320   -0.3589    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    0.1963    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584   -1.4261   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0649   -2.1218   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7772    0.7643   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879   -0.9956   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8347    0.0390    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6562    2.0411   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3843    0.5505   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8769    1.5395    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3647    3.1453    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3044    3.3224    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8577   -0.0067   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8898   -0.4714   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1239   -1.7240   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6764   -3.5440   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5904   -4.3169   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -2.6917    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -3.5808    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5611    0.6392    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.4137    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6269    1.9165    2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5334   -2.1991    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.2427   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.2329   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    3.1576   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.6855   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    2.1971   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    0.5829   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    3.2734   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    2.0362    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.4577   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.3926    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815   -1.7453    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7586   -0.8294   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    1.9863   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827    2.8196   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5867   -0.1584   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491    2.5019   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870   -0.3891   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2857    1.5818   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5117    0.8321   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2886   -0.3536   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305   -2.5004   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2846   -1.7772   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6204    0.8359   -3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5239    1.6321    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -0.8800    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438   -1.2081    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6211    0.3668    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8892    1.1054    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9030   -0.4114    3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9481   -0.2007    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0609   -1.7241    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3372   -1.2785    6.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
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 55 56  1  0
 56 57  2  3
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 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  2  3
 64 65  1  0
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  1 81  1  0
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  4 88  1  0
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 30101  1  0
 34102  1  0
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 40106  1  0
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 51116  1  0
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 72138  1  0
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 75141  1  0
 75142  1  0
 76143  1  0
 76144  1  0
 77145  1  0
 77146  1  0
 80147  1  0
M  END
Download

PDB for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0     -47.557  13.902   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -47.557  12.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.890  11.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -50.224  12.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -51.558  11.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -52.891  12.362   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -54.225  11.592   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -52.891  13.902   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -46.223  11.592   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0     -46.223  10.052   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0     -44.889   9.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -44.889   7.742   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -46.223   6.972   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -43.556   6.972   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -42.222   7.742   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -43.556   5.432   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -44.889  12.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -43.556  11.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -42.222  12.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -40.888  11.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -39.555  12.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -38.221  11.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -36.887  12.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -31.553   7.742   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   66  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   77  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -7.458   8.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   77                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56   78                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   58                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   79   80                                             
CONECT   66   65                                                            
CONECT   67   60   68   71                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   67                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   70                                                  
CONECT   76   75                                                            
CONECT   77   51                                                            
CONECT   78   54                                                            
CONECT   79   65                                                            
CONECT   80   65                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END
Download

3D PDB for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

COMPND    HMDB0012912
HETATM    1  C1  UNL     1      -8.810  -2.990   0.841  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.983  -1.855   1.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.523  -1.461   2.786  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.964  -0.677   0.509  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.380  -1.112  -0.662  1.00  0.00           O  
HETATM    6  P1  UNL     1      -7.333   0.119  -1.789  1.00  0.00           P  
HETATM    7  O2  UNL     1      -6.439   1.266  -1.354  1.00  0.00           O  
HETATM    8  O3  UNL     1      -6.828  -0.458  -3.313  1.00  0.00           O  
HETATM    9  O4  UNL     1      -8.892   0.722  -1.973  1.00  0.00           O  
HETATM   10  P2  UNL     1      -9.721  -0.029  -3.248  1.00  0.00           P  
HETATM   11  O5  UNL     1      -9.452   0.708  -4.517  1.00  0.00           O  
HETATM   12  O6  UNL     1      -9.293  -1.635  -3.427  1.00  0.00           O  
HETATM   13  O7  UNL     1     -11.384   0.064  -2.811  1.00  0.00           O  
HETATM   14  C5  UNL     1     -11.455  -0.040  -1.396  1.00  0.00           C  
HETATM   15  C6  UNL     1     -12.878   0.101  -0.905  1.00  0.00           C  
HETATM   16  O8  UNL     1     -13.284   1.374  -1.295  1.00  0.00           O  
HETATM   17  C7  UNL     1     -14.514   1.248  -1.932  1.00  0.00           C  
HETATM   18  N1  UNL     1     -15.545   1.361  -0.933  1.00  0.00           N  
HETATM   19  C8  UNL     1     -16.843   1.007  -0.956  1.00  0.00           C  
HETATM   20  N2  UNL     1     -17.426   1.315   0.217  1.00  0.00           N  
HETATM   21  C9  UNL     1     -16.520   1.867   1.004  1.00  0.00           C  
HETATM   22  C10 UNL     1     -16.503   2.379   2.290  1.00  0.00           C  
HETATM   23  N3  UNL     1     -17.697   2.365   3.054  1.00  0.00           N  
HETATM   24  N4  UNL     1     -15.358   2.872   2.767  1.00  0.00           N  
HETATM   25  C11 UNL     1     -14.216   2.907   2.086  1.00  0.00           C  
HETATM   26  N5  UNL     1     -14.244   2.407   0.839  1.00  0.00           N  
HETATM   27  C12 UNL     1     -15.351   1.901   0.305  1.00  0.00           C  
HETATM   28  C13 UNL     1     -14.488  -0.104  -2.606  1.00  0.00           C  
HETATM   29  O9  UNL     1     -15.733  -0.619  -2.877  1.00  0.00           O  
HETATM   30  C14 UNL     1     -13.725  -0.920  -1.585  1.00  0.00           C  
HETATM   31  O10 UNL     1     -14.641  -1.525  -0.744  1.00  0.00           O  
HETATM   32  P3  UNL     1     -14.451  -3.197  -0.686  1.00  0.00           P  
HETATM   33  O11 UNL     1     -14.164  -3.652   0.749  1.00  0.00           O  
HETATM   34  O12 UNL     1     -15.929  -3.885  -1.121  1.00  0.00           O  
HETATM   35  O13 UNL     1     -13.276  -3.769  -1.742  1.00  0.00           O  
HETATM   36  C15 UNL     1      -6.558  -2.412   1.529  1.00  0.00           C  
HETATM   37  O14 UNL     1      -6.732  -3.597   2.342  1.00  0.00           O  
HETATM   38  C16 UNL     1      -5.600  -1.545   2.194  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.272  -1.839   3.387  1.00  0.00           O  
HETATM   40  N6  UNL     1      -4.989  -0.393   1.625  1.00  0.00           N  
HETATM   41  C17 UNL     1      -4.046   0.320   2.448  1.00  0.00           C  
HETATM   42  C18 UNL     1      -3.370   1.487   1.791  1.00  0.00           C  
HETATM   43  C19 UNL     1      -2.731   0.963   0.530  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.217   1.207  -0.603  1.00  0.00           O  
HETATM   45  N7  UNL     1      -1.577   0.173   0.637  1.00  0.00           N  
HETATM   46  C20 UNL     1      -0.881  -0.360  -0.542  1.00  0.00           C  
HETATM   47  C21 UNL     1       0.100  -1.390   0.015  1.00  0.00           C  
HETATM   48  S1  UNL     1       1.160  -0.716   1.264  1.00  0.00           S  
HETATM   49  C22 UNL     1       2.408   0.418   0.736  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.111   0.976   1.616  1.00  0.00           O  
HETATM   51  C23 UNL     1       2.678   0.747  -0.685  1.00  0.00           C  
HETATM   52  C24 UNL     1       3.947   1.545  -0.759  1.00  0.00           C  
HETATM   53  O18 UNL     1       4.559   1.756   0.264  1.00  0.00           O  
HETATM   54  C25 UNL     1       4.440   2.064  -2.073  1.00  0.00           C  
HETATM   55  C26 UNL     1       5.925   1.652  -2.201  1.00  0.00           C  
HETATM   56  C27 UNL     1       6.619   2.170  -1.002  1.00  0.00           C  
HETATM   57  C28 UNL     1       7.230   1.447  -0.086  1.00  0.00           C  
HETATM   58  C29 UNL     1       7.367   0.005  -0.033  1.00  0.00           C  
HETATM   59  C30 UNL     1       8.697  -0.598  -0.055  1.00  0.00           C  
HETATM   60  C31 UNL     1       9.880  -0.120  -0.170  1.00  0.00           C  
HETATM   61  C32 UNL     1      10.251   1.250  -0.328  1.00  0.00           C  
HETATM   62  C33 UNL     1      11.467   1.729  -0.421  1.00  0.00           C  
HETATM   63  C34 UNL     1      12.648   0.908  -0.375  1.00  0.00           C  
HETATM   64  C35 UNL     1      13.855   1.441  -0.461  1.00  0.00           C  
HETATM   65  C36 UNL     1      15.137   0.643  -0.419  1.00  0.00           C  
HETATM   66  S2  UNL     1      16.232   1.438  -1.522  1.00  0.00           S  
HETATM   67  C37 UNL     1      17.799   0.830  -1.938  1.00  0.00           C  
HETATM   68  C38 UNL     1      17.852  -0.470  -2.706  1.00  0.00           C  
HETATM   69  N8  UNL     1      17.301  -1.599  -2.071  1.00  0.00           N  
HETATM   70  C39 UNL     1      19.250  -0.718  -3.108  1.00  0.00           C  
HETATM   71  O19 UNL     1      19.862  -1.783  -2.929  1.00  0.00           O  
HETATM   72  O20 UNL     1      19.916   0.343  -3.738  1.00  0.00           O  
HETATM   73  C40 UNL     1      15.485   0.599   1.039  1.00  0.00           C  
HETATM   74  O21 UNL     1      14.428  -0.042   1.744  1.00  0.00           O  
HETATM   75  C41 UNL     1      16.725  -0.109   1.421  1.00  0.00           C  
HETATM   76  C42 UNL     1      16.817   0.012   2.957  1.00  0.00           C  
HETATM   77  C43 UNL     1      18.067  -0.676   3.465  1.00  0.00           C  
HETATM   78  C44 UNL     1      18.138  -0.576   4.930  1.00  0.00           C  
HETATM   79  O22 UNL     1      17.277  -0.046   5.623  1.00  0.00           O  
HETATM   80  O23 UNL     1      19.298  -1.136   5.530  1.00  0.00           O  
HETATM   81  H1  UNL     1      -8.586  -3.039  -0.233  1.00  0.00           H  
HETATM   82  H2  UNL     1      -8.580  -3.964   1.310  1.00  0.00           H  
HETATM   83  H3  UNL     1      -9.882  -2.827   0.958  1.00  0.00           H  
HETATM   84  H4  UNL     1      -8.395  -0.364   2.986  1.00  0.00           H  
HETATM   85  H5  UNL     1      -8.114  -2.069   3.621  1.00  0.00           H  
HETATM   86  H6  UNL     1      -9.629  -1.665   2.777  1.00  0.00           H  
HETATM   87  H7  UNL     1      -9.032  -0.359   0.329  1.00  0.00           H  
HETATM   88  H8  UNL     1      -7.454   0.196   0.889  1.00  0.00           H  
HETATM   89  H9  UNL     1      -6.658  -1.426  -3.222  1.00  0.00           H  
HETATM   90  H10 UNL     1     -10.065  -2.122  -3.864  1.00  0.00           H  
HETATM   91  H11 UNL     1     -10.777   0.764  -1.013  1.00  0.00           H  
HETATM   92  H12 UNL     1     -10.988  -0.996  -1.049  1.00  0.00           H  
HETATM   93  H13 UNL     1     -12.835   0.039   0.196  1.00  0.00           H  
HETATM   94  H14 UNL     1     -14.656   2.041  -2.721  1.00  0.00           H  
HETATM   95  H15 UNL     1     -17.384   0.551  -1.773  1.00  0.00           H  
HETATM   96  H16 UNL     1     -17.877   1.540   3.667  1.00  0.00           H  
HETATM   97  H17 UNL     1     -18.365   3.145   2.999  1.00  0.00           H  
HETATM   98  H18 UNL     1     -13.304   3.322   2.515  1.00  0.00           H  
HETATM   99  H19 UNL     1     -13.858  -0.007  -3.541  1.00  0.00           H  
HETATM  100  H20 UNL     1     -15.890  -0.471  -3.861  1.00  0.00           H  
HETATM  101  H21 UNL     1     -13.124  -1.724  -2.068  1.00  0.00           H  
HETATM  102  H22 UNL     1     -16.676  -3.544  -0.562  1.00  0.00           H  
HETATM  103  H23 UNL     1     -12.590  -4.317  -1.236  1.00  0.00           H  
HETATM  104  H24 UNL     1      -6.261  -2.692   0.504  1.00  0.00           H  
HETATM  105  H25 UNL     1      -6.035  -3.581   3.059  1.00  0.00           H  
HETATM  106  H26 UNL     1      -5.157  -0.043   0.670  1.00  0.00           H  
HETATM  107  H27 UNL     1      -4.561   0.639   3.383  1.00  0.00           H  
HETATM  108  H28 UNL     1      -3.259  -0.414   2.749  1.00  0.00           H  
HETATM  109  H29 UNL     1      -4.130   2.235   1.471  1.00  0.00           H  
HETATM  110  H30 UNL     1      -2.627   1.917   2.464  1.00  0.00           H  
HETATM  111  H31 UNL     1      -1.193  -0.035   1.592  1.00  0.00           H  
HETATM  112  H32 UNL     1      -1.577  -0.852  -1.233  1.00  0.00           H  
HETATM  113  H33 UNL     1      -0.375   0.471  -1.036  1.00  0.00           H  
HETATM  114  H34 UNL     1       0.659  -1.894  -0.815  1.00  0.00           H  
HETATM  115  H35 UNL     1      -0.533  -2.199   0.498  1.00  0.00           H  
HETATM  116  H36 UNL     1       1.841   1.243  -1.190  1.00  0.00           H  
HETATM  117  H37 UNL     1       2.899  -0.233  -1.189  1.00  0.00           H  
HETATM  118  H38 UNL     1       4.429   3.158  -2.036  1.00  0.00           H  
HETATM  119  H39 UNL     1       3.896   1.685  -2.928  1.00  0.00           H  
HETATM  120  H40 UNL     1       6.273   2.197  -3.112  1.00  0.00           H  
HETATM  121  H41 UNL     1       6.050   0.583  -2.348  1.00  0.00           H  
HETATM  122  H42 UNL     1       6.609   3.273  -0.887  1.00  0.00           H  
HETATM  123  H43 UNL     1       7.648   2.036   0.773  1.00  0.00           H  
HETATM  124  H44 UNL     1       6.794  -0.458  -0.888  1.00  0.00           H  
HETATM  125  H45 UNL     1       6.800  -0.393   0.869  1.00  0.00           H  
HETATM  126  H46 UNL     1       8.682  -1.745   0.048  1.00  0.00           H  
HETATM  127  H47 UNL     1      10.759  -0.829  -0.149  1.00  0.00           H  
HETATM  128  H48 UNL     1       9.449   1.986  -0.410  1.00  0.00           H  
HETATM  129  H49 UNL     1      11.583   2.820  -0.538  1.00  0.00           H  
HETATM  130  H50 UNL     1      12.587  -0.158  -0.269  1.00  0.00           H  
HETATM  131  H51 UNL     1      13.949   2.502  -0.575  1.00  0.00           H  
HETATM  132  H52 UNL     1      14.787  -0.389  -0.703  1.00  0.00           H  
HETATM  133  H53 UNL     1      18.286   1.582  -2.640  1.00  0.00           H  
HETATM  134  H54 UNL     1      18.512   0.832  -1.083  1.00  0.00           H  
HETATM  135  H55 UNL     1      17.289  -0.354  -3.688  1.00  0.00           H  
HETATM  136  H56 UNL     1      17.830  -2.500  -2.224  1.00  0.00           H  
HETATM  137  H57 UNL     1      16.285  -1.777  -2.243  1.00  0.00           H  
HETATM  138  H58 UNL     1      20.620   0.836  -3.189  1.00  0.00           H  
HETATM  139  H59 UNL     1      15.524   1.632   1.492  1.00  0.00           H  
HETATM  140  H60 UNL     1      14.276  -0.880   1.234  1.00  0.00           H  
HETATM  141  H61 UNL     1      16.644  -1.208   1.262  1.00  0.00           H  
HETATM  142  H62 UNL     1      17.621   0.367   1.051  1.00  0.00           H  
HETATM  143  H63 UNL     1      16.889   1.105   3.191  1.00  0.00           H  
HETATM  144  H64 UNL     1      15.903  -0.411   3.409  1.00  0.00           H  
HETATM  145  H65 UNL     1      18.948  -0.201   3.010  1.00  0.00           H  
HETATM  146  H66 UNL     1      18.061  -1.724   3.090  1.00  0.00           H  
HETATM  147  H67 UNL     1      19.337  -1.279   6.551  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    4   36
CONECT    3   84   85   86
CONECT    4    5   87   88
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   89
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   90
CONECT   13   14
CONECT   14   15   91   92
CONECT   15   16   30   93
CONECT   16   17
CONECT   17   18   28   94
CONECT   18   19   27
CONECT   19   20   20   95
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   96   97
CONECT   24   25   25
CONECT   25   26   98
CONECT   26   27   27
CONECT   28   29   30   99
CONECT   29  100
CONECT   30   31  101
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   39   40
CONECT   40   41  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44   44   45
CONECT   45   46  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  116  117
CONECT   52   53   53   54
CONECT   54   55  118  119
CONECT   55   56  120  121
CONECT   56   57   57  122
CONECT   57   58  123
CONECT   58   59  124  125
CONECT   59   60   60  126
CONECT   60   61  127
CONECT   61   62   62  128
CONECT   62   63  129
CONECT   63   64   64  130
CONECT   64   65  131
CONECT   65   66   73  132
CONECT   66   67
CONECT   67   68  133  134
CONECT   68   69   70  135
CONECT   69  136  137
CONECT   70   71   71   72
CONECT   72  138
CONECT   73   74   75  139
CONECT   74  140
CONECT   75   76  141  142
CONECT   76   77  143  144
CONECT   77   78  145  146
CONECT   78   79   79   80
CONECT   80  147
END
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SMILES for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
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INCHI for HMDB0012912 (CoA-20-COOH-18-oxo-LTE4)

InChI=1S/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Linoleoyl-coenzyme AHMDB
6-[(2-Amino-2-carboxyethyl)sulfanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC44H67N8O23P3S2
Average Molecular Weight1233.09
Monoisotopic Molecular Weight1232.297333791
IUPAC Name6-[(2-amino-2-carboxyethyl)sulfanyl]-20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoic acid
Traditional Name6-[(2-amino-2-carboxyethyl)sulfanyl]-20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-18,20-dioxoicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
InChI Identifier
InChI=1S/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)
InChI KeyHSPIWFCPBFIZFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Leukotriene
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Hydroxyeicosatetraenoic acid
  • Eicosanoid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Long-chain fatty acid
  • Cysteine or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Alpha-amino acid
  • Pentose monosaccharide
  • 6-aminopurine
  • Organic pyrophosphate
  • Alpha-amino acid or derivatives
  • Imidazopyrimidine
  • Purine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Aminopyrimidine
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Unsaturated fatty acid
  • 1,3-dicarbonyl compound
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Imidolactam
  • Phosphoric acid ester
  • N-substituted imidazole
  • Monosaccharide
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Oxolane
  • Amino acid
  • Secondary alcohol
  • Ketone
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+319.44630932474
DeepCCS[M-H]-317.5530932474
DeepCCS[M-2H]-351.15530932474
DeepCCS[M+Na]+325.22530932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB029203
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043814
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
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