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Showing metabocard for 18,20-Dioxo-20-CoA-leukotriene B4 (HMDB0012606)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:03:49 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012606
Secondary Accession Numbers
  • HMDB12606
Metabolite Identification
Common Name18,20-Dioxo-20-CoA-leukotriene B4
Description18,20-dioxo-20-CoA-leukotriene B4 is the metabolite of lipid omega-oxidation of leukotriene B4 (LTB4). LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Omega-oxidation is the major pathway for the catabolism of leukotriene B4 in human polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region, and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by omega-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the omega-carboxy position and after CoA ester formation (PMID: 7649996 , 17623009 , 2853166 , 6088485 ). 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
Data?1582753068
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)


  Mrv1652305171806592D          

 74 76  0  0  0  0            999 V2000
  -21.9045    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

HMDB0012606
     RDKit          3D
18,20-Dioxo-20-CoA-leukotriene B4
136138  0  0  0  0  0  0  0  0999 V2000
    4.5659   -0.9180   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.5791   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -1.8641    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.3785    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.2358    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.7926    0.7709 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.9095    1.0143   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    2.2837    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    0.2186    2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1677   -1.8353    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -1.0703    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3094   -1.5535    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1949    1.1892    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0610    2.1349    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0391    3.0516    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8116    2.7043    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9189    3.2269   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4912    4.4337    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4951    2.6226   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682    1.4719   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2680    1.5247   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1749   -0.0479    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2550    1.7831   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6475    1.8922    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1291    2.3200    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1914    1.3655    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9978    2.4136    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2999    2.4884    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1001    1.5342    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4040    1.6317    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2610    0.6845   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4977    1.2047   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6538   -0.6718   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4105   -1.3114    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7874   -2.6822    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5438   -3.3179    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)


  Mrv1652305171806592D          

 74 76  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012606

> <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(O)C=CC=CC=CC(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)

> <INCHI_KEY>
MWWKFDDOIUOYAX-UHFFFAOYSA-N

> <FORMULA>
C41H62N7O22P3S

> <MOLECULAR_WEIGHT>
1129.96

> <EXACT_MASS>
1129.288148832

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
108.53384449900807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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}-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-3.5203000207184094

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8994073122496076

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209139503798322

> <JCHEM_PKA_STRONGEST_BASIC>
3.931618658359834

> <JCHEM_POLAR_SURFACE_AREA>
458.46

> <JCHEM_REFRACTIVITY>
264.9079

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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)-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

HMDB0012606
     RDKit          3D
18,20-Dioxo-20-CoA-leukotriene B4
136138  0  0  0  0  0  0  0  0999 V2000
    4.5659   -0.9180   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.5791   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -1.8641    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.3785    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.2358    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.7926    0.7709 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.9095    1.0143   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    2.2837    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    0.2186    2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4478   -1.2496    1.9097 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.9478   -2.2348    2.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -1.8353    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -1.0703    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8204   -1.7270    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -1.5535    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898   -0.2100    1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3428    0.0610    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1949    1.1892    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0610    2.1349    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0391    3.0516    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8116    2.7043    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9189    3.2269   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4912    4.4337    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4951    2.6226   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682    1.4719   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8805    0.9704   -1.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2680    1.5247   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1194   -1.2258   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1609   -1.3039    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0386   -2.2422    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5149   -3.4826    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9339   -4.7193   -0.4214 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.9438   -6.0623    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941   -4.3566   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694   -4.8641   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.1224    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.3879    1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -0.7074   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.2164    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.9456   -1.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.7582   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.1086   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.2479   -1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    0.7523   -2.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.0078   -1.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    2.3123   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    3.0949   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    3.2677   -0.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.8809    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.5734    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    1.0686   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371   -0.0100    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749   -0.0479    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845   -1.0084   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214    0.7120   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2550    1.7831   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6475    1.8922    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1291    2.3200    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5736    2.4371    2.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.3161    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1914    1.3655    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9978    2.4136    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2999    2.4884    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1001    1.5342    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4040    1.6317    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2610    0.6845   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4977    1.2047   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6538   -0.6718   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4105   -1.3114    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7874   -2.6822    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5438   -3.3179    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8218   -2.7747    2.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9693   -4.5950    1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -1.1883   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -1.7764   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.0023   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.1926    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.7028    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -2.6164    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.6133    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    1.3350   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.7693    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -2.4529    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5639   -1.2311    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -2.7868    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   -1.9346    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257    0.1617   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3040    2.1994    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9225    5.0956   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4544    4.5993    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980    0.9552   -2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4181   -1.2746   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   -1.7746    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514   -2.3198   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404   -5.1709   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740   -5.6027   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.0635   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.4353    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.5234   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -2.7464   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -1.8444   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -1.7580   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0921   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.5696   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    2.8631   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    2.2776   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.6634   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    4.1329   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473    1.7826   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0677   -2.0189    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1430    3.3051    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753    3.3600    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55114  1  0
 55115  1  0
 56116  1  0
 57117  1  0
 58118  1  0
 58119  1  0
 59120  1  0
 60121  1  0
 61122  1  0
 62123  1  0
 63124  1  0
 64125  1  0
 65126  1  0
 66127  1  0
 67128  1  0
 68129  1  0
 69130  1  0
 69131  1  0
 70132  1  0
 70133  1  0
 71134  1  0
 71135  1  0
 74136  1  0
M  END
Download

PDB for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

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     -40.888   2.352   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -42.222   3.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -43.556   2.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -43.556   0.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -44.889   0.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -44.889  -1.498   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -46.223  -2.268   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -43.556  -2.268   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -42.222   4.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -40.888   5.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -40.888   6.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -39.555   7.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -39.555   9.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -38.221  10.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -38.221  11.592   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -39.555  12.362   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -36.887  12.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -31.553   7.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   74  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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   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   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   71                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50   72                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   52                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   73   74                                             
CONECT   60   59                                                            
CONECT   61   54   62   65                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   61                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   64                                                  
CONECT   70   69                                                            
CONECT   71   45                                                            
CONECT   72   48                                                            
CONECT   73   59                                                            
CONECT   74   59                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END
Download

3D PDB for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

COMPND    HMDB0012606
HETATM    1  C1  UNL     1       4.566  -0.918  -1.476  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.338  -0.579  -0.033  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.389  -1.864   0.790  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.437   0.378   0.426  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.658  -0.236   0.269  1.00  0.00           O  
HETATM    6  P1  UNL     1       7.931   0.793   0.771  1.00  0.00           P  
HETATM    7  O2  UNL     1       8.910   1.014  -0.350  1.00  0.00           O  
HETATM    8  O3  UNL     1       7.196   2.284   1.183  1.00  0.00           O  
HETATM    9  O4  UNL     1       8.655   0.219   2.165  1.00  0.00           O  
HETATM   10  P2  UNL     1       9.448  -1.250   1.910  1.00  0.00           P  
HETATM   11  O5  UNL     1       8.948  -2.235   2.926  1.00  0.00           O  
HETATM   12  O6  UNL     1       9.168  -1.835   0.343  1.00  0.00           O  
HETATM   13  O7  UNL     1      11.119  -1.070   2.140  1.00  0.00           O  
HETATM   14  C5  UNL     1      11.820  -1.727   1.131  1.00  0.00           C  
HETATM   15  C6  UNL     1      13.309  -1.554   1.356  1.00  0.00           C  
HETATM   16  O8  UNL     1      13.590  -0.210   1.331  1.00  0.00           O  
HETATM   17  C7  UNL     1      14.343   0.061   0.201  1.00  0.00           C  
HETATM   18  N1  UNL     1      15.195   1.189   0.372  1.00  0.00           N  
HETATM   19  C8  UNL     1      15.061   2.135   1.312  1.00  0.00           C  
HETATM   20  N2  UNL     1      16.039   3.052   1.180  1.00  0.00           N  
HETATM   21  C9  UNL     1      16.812   2.704   0.154  1.00  0.00           C  
HETATM   22  C10 UNL     1      17.919   3.227  -0.438  1.00  0.00           C  
HETATM   23  N3  UNL     1      18.491   4.434   0.060  1.00  0.00           N  
HETATM   24  N4  UNL     1      18.495   2.623  -1.500  1.00  0.00           N  
HETATM   25  C11 UNL     1      17.968   1.472  -1.995  1.00  0.00           C  
HETATM   26  N5  UNL     1      16.880   0.970  -1.402  1.00  0.00           N  
HETATM   27  C12 UNL     1      16.268   1.525  -0.349  1.00  0.00           C  
HETATM   28  C13 UNL     1      15.119  -1.226  -0.088  1.00  0.00           C  
HETATM   29  O9  UNL     1      16.161  -1.304   0.804  1.00  0.00           O  
HETATM   30  C14 UNL     1      14.039  -2.242   0.243  1.00  0.00           C  
HETATM   31  O10 UNL     1      14.515  -3.483   0.543  1.00  0.00           O  
HETATM   32  P3  UNL     1      13.934  -4.719  -0.421  1.00  0.00           P  
HETATM   33  O11 UNL     1      13.944  -6.062   0.279  1.00  0.00           O  
HETATM   34  O12 UNL     1      12.394  -4.357  -1.051  1.00  0.00           O  
HETATM   35  O13 UNL     1      14.969  -4.864  -1.757  1.00  0.00           O  
HETATM   36  C15 UNL     1       3.011   0.122   0.132  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.937   0.388   1.542  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.849  -0.707  -0.215  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.134  -1.216   0.720  1.00  0.00           O  
HETATM   40  N6  UNL     1       1.508  -0.946  -1.557  1.00  0.00           N  
HETATM   41  C17 UNL     1       0.353  -1.758  -1.888  1.00  0.00           C  
HETATM   42  C18 UNL     1      -0.914  -1.109  -1.338  1.00  0.00           C  
HETATM   43  C19 UNL     1      -1.086   0.248  -1.883  1.00  0.00           C  
HETATM   44  O16 UNL     1      -0.238   0.752  -2.640  1.00  0.00           O  
HETATM   45  N7  UNL     1      -2.256   1.008  -1.533  1.00  0.00           N  
HETATM   46  C20 UNL     1      -2.355   2.312  -2.083  1.00  0.00           C  
HETATM   47  C21 UNL     1      -3.582   3.095  -1.771  1.00  0.00           C  
HETATM   48  S1  UNL     1      -3.901   3.268  -0.016  1.00  0.00           S  
HETATM   49  C22 UNL     1      -4.803   1.881   0.628  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.735   1.573   1.821  1.00  0.00           O  
HETATM   51  C23 UNL     1      -5.657   1.069  -0.267  1.00  0.00           C  
HETATM   52  C24 UNL     1      -6.337  -0.010   0.526  1.00  0.00           C  
HETATM   53  O18 UNL     1      -6.175  -0.048   1.729  1.00  0.00           O  
HETATM   54  C25 UNL     1      -7.184  -1.008  -0.135  1.00  0.00           C  
HETATM   55  C26 UNL     1      -8.642  -0.594   0.000  1.00  0.00           C  
HETATM   56  C27 UNL     1      -8.821   0.712  -0.638  1.00  0.00           C  
HETATM   57  C28 UNL     1      -9.255   1.783  -0.040  1.00  0.00           C  
HETATM   58  C29 UNL     1      -9.647   1.892   1.380  1.00  0.00           C  
HETATM   59  C30 UNL     1     -11.129   2.320   1.368  1.00  0.00           C  
HETATM   60  O19 UNL     1     -11.574   2.437   2.669  1.00  0.00           O  
HETATM   61  C31 UNL     1     -11.886   1.316   0.607  1.00  0.00           C  
HETATM   62  C32 UNL     1     -13.191   1.365   0.465  1.00  0.00           C  
HETATM   63  C33 UNL     1     -13.998   2.414   1.048  1.00  0.00           C  
HETATM   64  C34 UNL     1     -15.300   2.488   0.924  1.00  0.00           C  
HETATM   65  C35 UNL     1     -16.100   1.534   0.187  1.00  0.00           C  
HETATM   66  C36 UNL     1     -17.404   1.632   0.085  1.00  0.00           C  
HETATM   67  C37 UNL     1     -18.261   0.684  -0.656  1.00  0.00           C  
HETATM   68  O20 UNL     1     -18.498   1.205  -1.928  1.00  0.00           O  
HETATM   69  C38 UNL     1     -17.654  -0.672  -0.738  1.00  0.00           C  
HETATM   70  C39 UNL     1     -17.411  -1.311   0.595  1.00  0.00           C  
HETATM   71  C40 UNL     1     -16.787  -2.682   0.364  1.00  0.00           C  
HETATM   72  C41 UNL     1     -16.544  -3.318   1.678  1.00  0.00           C  
HETATM   73  O21 UNL     1     -16.822  -2.775   2.769  1.00  0.00           O  
HETATM   74  O22 UNL     1     -15.969  -4.595   1.652  1.00  0.00           O  
HETATM   75  H1  UNL     1       5.651  -1.188  -1.601  1.00  0.00           H  
HETATM   76  H2  UNL     1       3.987  -1.776  -1.815  1.00  0.00           H  
HETATM   77  H3  UNL     1       4.341  -0.002  -2.087  1.00  0.00           H  
HETATM   78  H4  UNL     1       3.342  -2.193   0.961  1.00  0.00           H  
HETATM   79  H5  UNL     1       4.876  -1.703   1.757  1.00  0.00           H  
HETATM   80  H6  UNL     1       4.997  -2.616   0.242  1.00  0.00           H  
HETATM   81  H7  UNL     1       5.279   0.613   1.512  1.00  0.00           H  
HETATM   82  H8  UNL     1       5.372   1.335  -0.112  1.00  0.00           H  
HETATM   83  H9  UNL     1       6.917   2.769   0.358  1.00  0.00           H  
HETATM   84  H10 UNL     1       8.415  -2.453   0.313  1.00  0.00           H  
HETATM   85  H11 UNL     1      11.564  -1.231   0.169  1.00  0.00           H  
HETATM   86  H12 UNL     1      11.522  -2.787   1.029  1.00  0.00           H  
HETATM   87  H13 UNL     1      13.586  -1.935   2.358  1.00  0.00           H  
HETATM   88  H14 UNL     1      13.626   0.162  -0.655  1.00  0.00           H  
HETATM   89  H15 UNL     1      14.304   2.199   2.080  1.00  0.00           H  
HETATM   90  H16 UNL     1      18.923   5.096  -0.622  1.00  0.00           H  
HETATM   91  H17 UNL     1      18.454   4.599   1.072  1.00  0.00           H  
HETATM   92  H18 UNL     1      18.398   0.955  -2.842  1.00  0.00           H  
HETATM   93  H19 UNL     1      15.418  -1.275  -1.152  1.00  0.00           H  
HETATM   94  H20 UNL     1      15.890  -1.775   1.648  1.00  0.00           H  
HETATM   95  H21 UNL     1      13.351  -2.320  -0.627  1.00  0.00           H  
HETATM   96  H22 UNL     1      11.840  -5.171  -0.985  1.00  0.00           H  
HETATM   97  H23 UNL     1      14.674  -5.603  -2.350  1.00  0.00           H  
HETATM   98  H24 UNL     1       3.032   1.064  -0.422  1.00  0.00           H  
HETATM   99  H25 UNL     1       3.256  -0.435   1.982  1.00  0.00           H  
HETATM  100  H26 UNL     1       2.080  -0.523  -2.318  1.00  0.00           H  
HETATM  101  H27 UNL     1       0.514  -2.746  -1.408  1.00  0.00           H  
HETATM  102  H28 UNL     1       0.217  -1.844  -2.981  1.00  0.00           H  
HETATM  103  H29 UNL     1      -1.758  -1.758  -1.672  1.00  0.00           H  
HETATM  104  H30 UNL     1      -0.942  -1.092  -0.240  1.00  0.00           H  
HETATM  105  H31 UNL     1      -2.934   0.570  -0.896  1.00  0.00           H  
HETATM  106  H32 UNL     1      -1.425   2.863  -1.747  1.00  0.00           H  
HETATM  107  H33 UNL     1      -2.244   2.278  -3.214  1.00  0.00           H  
HETATM  108  H34 UNL     1      -4.485   2.663  -2.289  1.00  0.00           H  
HETATM  109  H35 UNL     1      -3.491   4.133  -2.184  1.00  0.00           H  
HETATM  110  H36 UNL     1      -6.447   1.783  -0.652  1.00  0.00           H  
HETATM  111  H37 UNL     1      -5.154   0.569  -1.091  1.00  0.00           H  
HETATM  112  H38 UNL     1      -7.068  -2.019   0.330  1.00  0.00           H  
HETATM  113  H39 UNL     1      -6.893  -1.042  -1.222  1.00  0.00           H  
HETATM  114  H40 UNL     1      -8.896  -0.597   1.057  1.00  0.00           H  
HETATM  115  H41 UNL     1      -9.263  -1.350  -0.552  1.00  0.00           H  
HETATM  116  H42 UNL     1      -8.576   0.830  -1.721  1.00  0.00           H  
HETATM  117  H43 UNL     1      -9.335   2.698  -0.668  1.00  0.00           H  
HETATM  118  H44 UNL     1      -9.036   2.709   1.847  1.00  0.00           H  
HETATM  119  H45 UNL     1      -9.534   0.953   1.907  1.00  0.00           H  
HETATM  120  H46 UNL     1     -11.143   3.305   0.848  1.00  0.00           H  
HETATM  121  H47 UNL     1     -11.475   3.360   3.018  1.00  0.00           H  
HETATM  122  H48 UNL     1     -11.330   0.496   0.142  1.00  0.00           H  
HETATM  123  H49 UNL     1     -13.642   0.569  -0.121  1.00  0.00           H  
HETATM  124  H50 UNL     1     -13.483   3.187   1.622  1.00  0.00           H  
HETATM  125  H51 UNL     1     -15.819   3.317   1.402  1.00  0.00           H  
HETATM  126  H52 UNL     1     -15.609   0.715  -0.301  1.00  0.00           H  
HETATM  127  H53 UNL     1     -17.862   2.488   0.597  1.00  0.00           H  
HETATM  128  H54 UNL     1     -19.240   0.616  -0.123  1.00  0.00           H  
HETATM  129  H55 UNL     1     -18.830   2.132  -1.819  1.00  0.00           H  
HETATM  130  H56 UNL     1     -16.693  -0.659  -1.300  1.00  0.00           H  
HETATM  131  H57 UNL     1     -18.326  -1.335  -1.364  1.00  0.00           H  
HETATM  132  H58 UNL     1     -16.756  -0.699   1.216  1.00  0.00           H  
HETATM  133  H59 UNL     1     -18.384  -1.454   1.117  1.00  0.00           H  
HETATM  134  H60 UNL     1     -17.514  -3.264  -0.244  1.00  0.00           H  
HETATM  135  H61 UNL     1     -15.823  -2.573  -0.181  1.00  0.00           H  
HETATM  136  H62 UNL     1     -15.120  -4.700   1.086  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    4   36
CONECT    3   78   79   80
CONECT    4    5   81   82
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   83
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   84
CONECT   13   14
CONECT   14   15   85   86
CONECT   15   16   30   87
CONECT   16   17
CONECT   17   18   28   88
CONECT   18   19   27
CONECT   19   20   20   89
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   90   91
CONECT   24   25   25
CONECT   25   26   92
CONECT   26   27   27
CONECT   28   29   30   93
CONECT   29   94
CONECT   30   31   95
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   96
CONECT   35   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   39   40
CONECT   40   41  100
CONECT   41   42  101  102
CONECT   42   43  103  104
CONECT   43   44   44   45
CONECT   45   46  105
CONECT   46   47  106  107
CONECT   47   48  108  109
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  110  111
CONECT   52   53   53   54
CONECT   54   55  112  113
CONECT   55   56  114  115
CONECT   56   57   57  116
CONECT   57   58  117
CONECT   58   59  118  119
CONECT   59   60   61  120
CONECT   60  121
CONECT   61   62   62  122
CONECT   62   63  123
CONECT   63   64   64  124
CONECT   64   65  125
CONECT   65   66   66  126
CONECT   66   67  127
CONECT   67   68   69  128
CONECT   68  129
CONECT   69   70  130  131
CONECT   70   71  132  133
CONECT   71   72  134  135
CONECT   72   73   73   74
CONECT   74  136
END
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SMILES for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

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(O)C=CC=CC=CC(O)CCCC(O)=O
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INCHI for HMDB0012606 (18,20-Dioxo-20-CoA-leukotriene B4)

InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CoA-20-COOH-18-oxo-LTB(,4)HMDB
coenzyme A-20-COOH-18-oxo-LTB(,4)HMDB
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)-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoateHMDB
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)-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoateHMDB
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)-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acidHMDB
Chemical FormulaC41H62N7O22P3S
Average Molecular Weight1129.96
Monoisotopic Molecular Weight1129.288148832
IUPAC Name20-{[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}-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acid
Traditional Name20-({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)-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-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(O)C=CC=CC=CC(O)CCCC(O)=O
InChI Identifier
InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)
InChI KeyMWWKFDDOIUOYAX-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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Keto fatty acid
  • Monoalkyl phosphate
  • Hydroxy fatty acid
  • Aminopyrimidine
  • Thia fatty acid
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Fatty acid
  • 1,3-dicarbonyl compound
  • Unsaturated fatty acid
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxolane
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Ketone
  • Amino acid
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • 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
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP0.94ALOGPS
logP-3.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.93ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area458.46 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity264.91 m³·mol⁻¹ChemAxon
Polarizability108.53 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+H]+292.82330932474
DeepCCS[M-H]-290.92830932474
DeepCCS[M-2H]-324.75130932474
DeepCCS[M+Na]+298.7730932474
AllCCS[M+H]+310.032859911
AllCCS[M+H-H2O]+310.732859911
AllCCS[M+NH4]+309.332859911
AllCCS[M+Na]+309.132859911
AllCCS[M-H]-328.532859911
AllCCS[M+Na-2H]-334.432859911
AllCCS[M+HCOO]-340.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.75 minutes32390414
Predicted by Siyang on May 30, 202213.6079 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.43 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid547.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2267.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid170.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid129.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid471.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid477.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1095.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid966.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid524.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid884.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid352.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate562.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA357.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water139.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 10V, Positive-QTOFsplash10-000l-3900202100-a76a6427e62e180993232019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 20V, Positive-QTOFsplash10-000i-0900304000-96a45905d83f9561d7332019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 40V, Positive-QTOFsplash10-000i-1900101000-63068cea6a899295c6942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 10V, Negative-QTOFsplash10-02e9-2903130300-0e35723676a1eb3a20642019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 20V, Negative-QTOFsplash10-001i-3901220100-622d8dabc1794292b7b72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 40V, Negative-QTOFsplash10-057i-5900100000-17c4aa9043f5ee03aa542019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 10V, Positive-QTOFsplash10-0006-9200000000-6ee1926fcd97c914e0102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 20V, Positive-QTOFsplash10-0006-9410100001-881ebe5ea01b55805b872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 40V, Positive-QTOFsplash10-00di-1111019000-5473420658681b0de18c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 10V, Negative-QTOFsplash10-004i-2900000000-1eeb894f78eaaddb739d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 20V, Negative-QTOFsplash10-03dl-7900000012-58948a0a245f33579d202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18,20-Dioxo-20-CoA-leukotriene B4 40V, Negative-QTOFsplash10-001i-9201100000-fd9653cd648e5633d2e62021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB029144
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043771
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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