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Showing metabocard for 18-CoA-18-oxo-dinorleukotriene B4 (HMDB0012608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:03:51 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012608
Secondary Accession Numbers
  • HMDB12608
Metabolite Identification
Common Name18-CoA-18-oxo-dinorleukotriene B4
Description18-CoA-18-oxo-dinorleukotriene 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 HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)


  Mrv1652305171808502D          

 71 73  0  0  0  0            999 V2000
  -19.8310   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5455   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.2599   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9744   -4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9744   -4.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6889   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2599   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5455   -1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8310   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8310   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1165   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1165    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4021    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4021    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1165    2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.6876    3.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9731    3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9731    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.5442    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5442    3.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70 56  1  0  0  0  0
 71 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)

HMDB0012608
     RDKit          3D
18-CoA-18-oxo-dinorleukotriene B4
131133  0  0  0  0  0  0  0  0999 V2000
   -3.5888    1.3607    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    0.1691    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -0.6542    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.5807   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    0.9991    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831    1.5260    0.5440 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4603    0.2903    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3663    2.1313    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450    2.6655   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5540    2.2273   -1.3058 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.6348    3.3444   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252    2.2925   -2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3439    0.8017   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1885    0.5950   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8913    0.0995   -1.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1304    1.3811   -2.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6135    1.5302   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.4486    3.0701   -1.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8628    2.1994    0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0774    1.3975    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4904   -2.7361   -0.7650 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2212   -3.7250    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -1.6329    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -0.5336    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    0.4677    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    0.7279    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    0.1116    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746    1.1788    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.1560    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    0.6802   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061   -0.4666   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787   -1.5755   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284   -1.4450   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -0.2580   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4916   -0.1460   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425    1.0962   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3735    2.0432   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692    0.7561   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9075    0.2628    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1336   -0.0647    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311   -1.1571    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   -2.3369    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8603   -0.9300   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3483    2.1712    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.1393    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)


  Mrv1652305171808502D          

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M  END
> <DATABASE_ID>
HMDB0012608

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)

> <INCHI_KEY>
CQLBXHGTJMWNLT-UHFFFAOYSA-N

> <FORMULA>
C39H60N7O21P3S

> <MOLECULAR_WEIGHT>
1087.92

> <EXACT_MASS>
1087.277584148

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
105.67728956601695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-{[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-oxooctadeca-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-3.742153989385078

> <ALOGPS_LOGS>
-3.16

> <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>
441.39

> <JCHEM_REFRACTIVITY>
255.01270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-({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-oxooctadeca-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)

HMDB0012608
     RDKit          3D
18-CoA-18-oxo-dinorleukotriene B4
131133  0  0  0  0  0  0  0  0999 V2000
   -3.5888    1.3607    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    0.1691    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -0.6542    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.5807   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    0.9991    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831    1.5260    0.5440 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4603    0.2903    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3663    2.1313    2.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450    2.6655   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5540    2.2273   -1.3058 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.6348    3.3444   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252    2.2925   -2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3439    0.8017   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1885    0.5950   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7926   -0.7784   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6709   -0.7484   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9311   -0.8277   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8913    0.0995   -1.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0932    0.5127   -2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1304    1.3811   -2.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6135    1.5302   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6370    2.2706   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4486    3.0701   -1.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8628    2.1994    0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0774    1.3975    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1038    0.6958    0.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8146    0.7142   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8885   -0.8258    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599   -1.5715    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4678   -1.3734    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -2.7830    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8335   -3.5232    2.1258 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.6263   -2.6064    3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3643   -4.2974    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8636   -4.8059    2.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -0.8050    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -1.8333   -0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.2525   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.5185   -1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    0.4897    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.2175    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.6439    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.3496   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.7001   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.3400   -0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -0.5845   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -1.2332   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -2.7361   -0.7650 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.6880    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -3.7250    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -1.6329    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -0.5336    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    0.4677    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    0.7279    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    0.1116    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746    1.1788    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.1560    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    0.6802   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061   -0.4666   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787   -1.5755   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284   -1.4450   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -0.2580   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4916   -0.1460   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425    1.0962   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3735    2.0432   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692    0.7561   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9075    0.2628    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1336   -0.0647    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311   -1.1571    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   -2.3369    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8603   -0.9300   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.9466    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    2.1712    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.1393    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -1.6162    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -0.8547    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -0.0702    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    1.1947   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -0.3996   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309    2.6383    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013    1.9270   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1306    1.2965   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9177    0.8716    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9363   -1.4569   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2780   -1.8836   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5318    0.2441   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0751    3.4344   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4339    3.2966   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2903    1.3613    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8580    0.1863    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7744   -1.5215    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0808   -1.0365    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5354   -4.8021    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5637   -4.8875    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.3722    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -1.5179   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.7617   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    2.3058    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.4110    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    1.3508    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -0.2981    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -0.6798    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.4260   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.2391   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856   -1.5136   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.4476   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   -2.0801    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -1.2594    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.9344    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.0758    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070    1.0040    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    1.4881    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5175   -0.2652    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -0.7273    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329    1.6805   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8261    0.6179   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene 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     -37.018  -5.402   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -38.352  -4.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -39.685  -5.402   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -39.685  -6.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -41.019  -7.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -41.019  -9.252   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -42.353 -10.022   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -39.685 -10.022   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -38.352  -3.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -37.018  -2.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -37.018  -0.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -35.684  -0.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -35.684   1.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -34.351   2.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -34.351   3.838   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -35.684   4.608   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -33.017   4.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -33.017   6.148   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -31.683   6.918   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -31.683   8.458   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -30.349   9.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -29.016   8.458   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -29.016   6.918   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0     -27.682   9.228   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0     -26.348   8.458   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -25.015   9.228   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -23.681   8.458   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -22.347   9.228   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -22.347  10.768   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -21.014   8.458   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.680   9.228   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -18.346   8.458   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -17.013   9.228   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -17.013  10.768   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -15.679   8.458   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -15.679   6.918   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -14.345   9.228   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.575   7.894   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.115  10.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.012   9.998   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.678   9.228   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0     -10.344   9.998   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      -9.574   8.664   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.011  10.768   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      -7.677   9.998   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -8.447   8.664   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.343   9.228   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.010   9.998   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.676   9.228   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.269   9.854   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.239   8.710   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.009   7.376   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.382   5.969   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.515   7.696   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.659   6.666   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      -6.124   7.142   0.000  0.00  0.00           P+0
HETATM   57  O   UNK     0      -5.648   8.607   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       0.293   8.871   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       1.323   7.726   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       2.730   8.353   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       2.569   9.884   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.063  10.205   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       0.587  11.669   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       1.618  12.814   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       3.124  12.493   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       3.600  11.029   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       5.106  10.709   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0     -11.114  11.332   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -6.907  11.332   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.600   5.677   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.589   7.618   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   68                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   69                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   49                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   70   71                                             
CONECT   57   56                                                            
CONECT   58   51   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   58                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   61                                                  
CONECT   67   66                                                            
CONECT   68   42                                                            
CONECT   69   45                                                            
CONECT   70   56                                                            
CONECT   71   56                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
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3D PDB for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)

COMPND    HMDB0012608
HETATM    1  C1  UNL     1      -3.589   1.361   1.306  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.018   0.169   0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.874  -0.654   1.610  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.124   0.581  -0.494  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.164   0.999   0.000  1.00  0.00           O  
HETATM    6  P1  UNL     1      -7.483   1.526   0.544  1.00  0.00           P  
HETATM    7  O2  UNL     1      -8.460   0.290   0.805  1.00  0.00           O  
HETATM    8  O3  UNL     1      -7.366   2.131   2.208  1.00  0.00           O  
HETATM    9  O4  UNL     1      -8.445   2.665  -0.184  1.00  0.00           O  
HETATM   10  P2  UNL     1      -9.554   2.227  -1.306  1.00  0.00           P  
HETATM   11  O5  UNL     1     -10.635   3.344  -1.348  1.00  0.00           O  
HETATM   12  O6  UNL     1      -8.825   2.292  -2.888  1.00  0.00           O  
HETATM   13  O7  UNL     1     -10.344   0.802  -1.105  1.00  0.00           O  
HETATM   14  C5  UNL     1     -11.189   0.595  -0.067  1.00  0.00           C  
HETATM   15  C6  UNL     1     -11.793  -0.778  -0.235  1.00  0.00           C  
HETATM   16  O8  UNL     1     -12.671  -0.748  -1.315  1.00  0.00           O  
HETATM   17  C7  UNL     1     -13.931  -0.828  -0.812  1.00  0.00           C  
HETATM   18  N1  UNL     1     -14.891   0.099  -1.319  1.00  0.00           N  
HETATM   19  C8  UNL     1     -15.093   0.513  -2.540  1.00  0.00           C  
HETATM   20  N2  UNL     1     -16.130   1.381  -2.610  1.00  0.00           N  
HETATM   21  C9  UNL     1     -16.614   1.530  -1.373  1.00  0.00           C  
HETATM   22  C10 UNL     1     -17.637   2.271  -0.803  1.00  0.00           C  
HETATM   23  N3  UNL     1     -18.449   3.070  -1.648  1.00  0.00           N  
HETATM   24  N4  UNL     1     -17.863   2.199   0.526  1.00  0.00           N  
HETATM   25  C11 UNL     1     -17.077   1.398   1.321  1.00  0.00           C  
HETATM   26  N5  UNL     1     -16.104   0.696   0.748  1.00  0.00           N  
HETATM   27  C12 UNL     1     -15.815   0.714  -0.561  1.00  0.00           C  
HETATM   28  C13 UNL     1     -13.889  -0.826   0.701  1.00  0.00           C  
HETATM   29  O9  UNL     1     -14.860  -1.572   1.273  1.00  0.00           O  
HETATM   30  C14 UNL     1     -12.468  -1.373   0.924  1.00  0.00           C  
HETATM   31  O10 UNL     1     -12.474  -2.783   0.806  1.00  0.00           O  
HETATM   32  P3  UNL     1     -11.834  -3.523   2.126  1.00  0.00           P  
HETATM   33  O11 UNL     1     -11.626  -2.606   3.284  1.00  0.00           O  
HETATM   34  O12 UNL     1     -10.364  -4.297   1.698  1.00  0.00           O  
HETATM   35  O13 UNL     1     -12.864  -4.806   2.609  1.00  0.00           O  
HETATM   36  C15 UNL     1      -3.059  -0.805   0.043  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.613  -1.833  -0.695  1.00  0.00           O  
HETATM   38  C16 UNL     1      -1.845  -0.253  -0.673  1.00  0.00           C  
HETATM   39  O15 UNL     1      -1.764  -0.519  -1.886  1.00  0.00           O  
HETATM   40  N6  UNL     1      -0.900   0.490   0.028  1.00  0.00           N  
HETATM   41  C17 UNL     1       0.046   1.218   0.674  1.00  0.00           C  
HETATM   42  C18 UNL     1       1.444   0.644   0.842  1.00  0.00           C  
HETATM   43  C19 UNL     1       2.165   0.350  -0.374  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.703   0.700  -1.515  1.00  0.00           O  
HETATM   45  N7  UNL     1       3.423  -0.340  -0.399  1.00  0.00           N  
HETATM   46  C20 UNL     1       4.020  -0.584  -1.650  1.00  0.00           C  
HETATM   47  C21 UNL     1       5.356  -1.233  -1.671  1.00  0.00           C  
HETATM   48  S1  UNL     1       5.490  -2.736  -0.765  1.00  0.00           S  
HETATM   49  C22 UNL     1       5.625  -2.688   0.953  1.00  0.00           C  
HETATM   50  O17 UNL     1       5.221  -3.725   1.580  1.00  0.00           O  
HETATM   51  C23 UNL     1       6.130  -1.633   1.860  1.00  0.00           C  
HETATM   52  C24 UNL     1       6.817  -0.534   1.093  1.00  0.00           C  
HETATM   53  C25 UNL     1       7.417   0.468   2.030  1.00  0.00           C  
HETATM   54  C26 UNL     1       8.679   0.728   2.071  1.00  0.00           C  
HETATM   55  C27 UNL     1       9.726   0.112   1.241  1.00  0.00           C  
HETATM   56  C28 UNL     1      10.375   1.179   0.350  1.00  0.00           C  
HETATM   57  O18 UNL     1      10.897   2.156   1.254  1.00  0.00           O  
HETATM   58  C29 UNL     1      11.515   0.680  -0.424  1.00  0.00           C  
HETATM   59  C30 UNL     1      11.806  -0.467  -1.027  1.00  0.00           C  
HETATM   60  C31 UNL     1      12.079  -1.576  -1.606  1.00  0.00           C  
HETATM   61  C32 UNL     1      13.528  -1.445  -2.128  1.00  0.00           C  
HETATM   62  C33 UNL     1      14.196  -0.258  -1.879  1.00  0.00           C  
HETATM   63  C34 UNL     1      15.492  -0.146  -2.308  1.00  0.00           C  
HETATM   64  C35 UNL     1      16.243   1.096  -2.059  1.00  0.00           C  
HETATM   65  O19 UNL     1      15.374   2.043  -1.474  1.00  0.00           O  
HETATM   66  C36 UNL     1      17.369   0.756  -1.114  1.00  0.00           C  
HETATM   67  C37 UNL     1      16.908   0.263   0.193  1.00  0.00           C  
HETATM   68  C38 UNL     1      18.134  -0.065   1.059  1.00  0.00           C  
HETATM   69  C39 UNL     1      18.931  -1.157   0.495  1.00  0.00           C  
HETATM   70  O20 UNL     1      18.774  -2.337   0.946  1.00  0.00           O  
HETATM   71  O21 UNL     1      19.860  -0.930  -0.543  1.00  0.00           O  
HETATM   72  H1  UNL     1      -2.754   1.947   0.726  1.00  0.00           H  
HETATM   73  H2  UNL     1      -4.348   2.171   1.407  1.00  0.00           H  
HETATM   74  H3  UNL     1      -3.116   1.139   2.288  1.00  0.00           H  
HETATM   75  H4  UNL     1      -5.151  -1.616   1.173  1.00  0.00           H  
HETATM   76  H5  UNL     1      -4.209  -0.855   2.451  1.00  0.00           H  
HETATM   77  H6  UNL     1      -5.773  -0.070   1.808  1.00  0.00           H  
HETATM   78  H7  UNL     1      -4.578   1.195  -1.325  1.00  0.00           H  
HETATM   79  H8  UNL     1      -5.262  -0.400  -1.085  1.00  0.00           H  
HETATM   80  H9  UNL     1      -6.531   2.638   2.173  1.00  0.00           H  
HETATM   81  H10 UNL     1      -7.901   1.927  -2.744  1.00  0.00           H  
HETATM   82  H11 UNL     1     -12.131   1.296  -0.258  1.00  0.00           H  
HETATM   83  H12 UNL     1     -10.918   0.872   0.940  1.00  0.00           H  
HETATM   84  H13 UNL     1     -10.936  -1.457  -0.511  1.00  0.00           H  
HETATM   85  H14 UNL     1     -14.278  -1.884  -1.087  1.00  0.00           H  
HETATM   86  H15 UNL     1     -14.532   0.244  -3.450  1.00  0.00           H  
HETATM   87  H16 UNL     1     -18.075   3.434  -2.575  1.00  0.00           H  
HETATM   88  H17 UNL     1     -19.434   3.297  -1.349  1.00  0.00           H  
HETATM   89  H18 UNL     1     -17.290   1.361   2.374  1.00  0.00           H  
HETATM   90  H19 UNL     1     -13.858   0.186   1.148  1.00  0.00           H  
HETATM   91  H20 UNL     1     -14.774  -1.522   2.280  1.00  0.00           H  
HETATM   92  H21 UNL     1     -12.081  -1.036   1.905  1.00  0.00           H  
HETATM   93  H22 UNL     1     -10.535  -4.802   0.830  1.00  0.00           H  
HETATM   94  H23 UNL     1     -12.564  -4.887   3.618  1.00  0.00           H  
HETATM   95  H24 UNL     1      -2.553  -1.372   0.912  1.00  0.00           H  
HETATM   96  H25 UNL     1      -3.791  -1.518  -1.621  1.00  0.00           H  
HETATM   97  H26 UNL     1      -0.234   0.762  -1.165  1.00  0.00           H  
HETATM   98  H27 UNL     1       0.108   2.306   0.333  1.00  0.00           H  
HETATM   99  H28 UNL     1      -0.268   1.411   1.769  1.00  0.00           H  
HETATM  100  H29 UNL     1       1.995   1.351   1.533  1.00  0.00           H  
HETATM  101  H30 UNL     1       1.363  -0.298   1.487  1.00  0.00           H  
HETATM  102  H31 UNL     1       3.832  -0.680   0.477  1.00  0.00           H  
HETATM  103  H32 UNL     1       4.088   0.426  -2.181  1.00  0.00           H  
HETATM  104  H33 UNL     1       3.322  -1.239  -2.265  1.00  0.00           H  
HETATM  105  H34 UNL     1       5.586  -1.514  -2.788  1.00  0.00           H  
HETATM  106  H35 UNL     1       6.122  -0.448  -1.505  1.00  0.00           H  
HETATM  107  H36 UNL     1       6.840  -2.080   2.567  1.00  0.00           H  
HETATM  108  H37 UNL     1       5.270  -1.259   2.467  1.00  0.00           H  
HETATM  109  H38 UNL     1       7.507  -0.934   0.387  1.00  0.00           H  
HETATM  110  H39 UNL     1       5.969   0.076   0.616  1.00  0.00           H  
HETATM  111  H40 UNL     1       6.707   1.004   2.699  1.00  0.00           H  
HETATM  112  H41 UNL     1       9.012   1.488   2.807  1.00  0.00           H  
HETATM  113  H42 UNL     1      10.517  -0.265   1.933  1.00  0.00           H  
HETATM  114  H43 UNL     1       9.379  -0.727   0.628  1.00  0.00           H  
HETATM  115  H44 UNL     1       9.633   1.680  -0.219  1.00  0.00           H  
HETATM  116  H45 UNL     1      11.709   2.528   0.924  1.00  0.00           H  
HETATM  117  H46 UNL     1      12.288   1.493  -0.557  1.00  0.00           H  
HETATM  118  H47 UNL     1      10.468  -0.850  -0.790  1.00  0.00           H  
HETATM  119  H48 UNL     1      12.077  -2.591  -2.025  1.00  0.00           H  
HETATM  120  H49 UNL     1      13.863  -2.283  -2.642  1.00  0.00           H  
HETATM  121  H50 UNL     1      13.826   0.618  -1.391  1.00  0.00           H  
HETATM  122  H51 UNL     1      15.909  -0.986  -2.807  1.00  0.00           H  
HETATM  123  H52 UNL     1      16.629   1.574  -2.988  1.00  0.00           H  
HETATM  124  H53 UNL     1      15.826   2.366  -0.639  1.00  0.00           H  
HETATM  125  H54 UNL     1      18.006   1.696  -0.996  1.00  0.00           H  
HETATM  126  H55 UNL     1      17.992  -0.039  -1.626  1.00  0.00           H  
HETATM  127  H56 UNL     1      16.355  -0.716   0.064  1.00  0.00           H  
HETATM  128  H57 UNL     1      16.315   1.015   0.757  1.00  0.00           H  
HETATM  129  H58 UNL     1      17.799  -0.217   2.113  1.00  0.00           H  
HETATM  130  H59 UNL     1      18.719   0.926   1.063  1.00  0.00           H  
HETATM  131  H60 UNL     1      19.799  -1.560  -1.351  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    4   36
CONECT    3   75   76   77
CONECT    4    5   78   79
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   80
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   81
CONECT   13   14
CONECT   14   15   82   83
CONECT   15   16   30   84
CONECT   16   17
CONECT   17   18   28   85
CONECT   18   19   27
CONECT   19   20   20   86
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   87   88
CONECT   24   25   25
CONECT   25   26   89
CONECT   26   27   27
CONECT   28   29   30   90
CONECT   29   91
CONECT   30   31   92
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   93
CONECT   35   94
CONECT   36   37   38   95
CONECT   37   96
CONECT   38   39   39   40
CONECT   40   41   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44   44   45
CONECT   45   46  102
CONECT   46   47  103  104
CONECT   47   48  105  106
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  107  108
CONECT   52   53  109  110
CONECT   53   54   54  111
CONECT   54   55  112
CONECT   55   56  113  114
CONECT   56   57   58  115
CONECT   57  116
CONECT   58   59   59  117
CONECT   59   60  118
CONECT   60   61   61  119
CONECT   61   62  120
CONECT   62   63   63  121
CONECT   63   64  122
CONECT   64   65   66  123
CONECT   65  124
CONECT   66   67  125  126
CONECT   67   68  127  128
CONECT   68   69  129  130
CONECT   69   70   70   71
CONECT   71  131
END
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SMILES for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene 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)CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
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INCHI for HMDB0012608 (18-CoA-18-oxo-dinorleukotriene B4)

InChI=1S/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CoA-Omega-COOH-dinor-LTB(,4)HMDB
coenzyme A-Omega-COOH-dinor-LTB(,4)HMDB
18-({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-oxooctadeca-6,8,10,14-tetraenoateHMDB
18-({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-oxooctadeca-6,8,10,14-tetraenoateHMDB
18-({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-oxooctadeca-6,8,10,14-tetraenoic acidHMDB
Chemical FormulaC39H60N7O21P3S
Average Molecular Weight1087.92
Monoisotopic Molecular Weight1087.277584148
IUPAC Name18-{[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-oxooctadeca-6,8,10,14-tetraenoic acid
Traditional Name18-({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-oxooctadeca-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)CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
InChI Identifier
InChI=1S/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)
InChI KeyCQLBXHGTJMWNLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Cyclopentanol
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility1.28 g/LALOGPS
logP0.81ALOGPS
logP-3.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.93ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area441.39 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity255.01 m³·mol⁻¹ChemAxon
Polarizability105.68 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]+284.18730932474
DeepCCS[M-H]-282.29230932474
DeepCCS[M-2H]-316.24730932474
DeepCCS[M+Na]+290.3630932474
AllCCS[M+H]+302.932859911
AllCCS[M+H-H2O]+303.632859911
AllCCS[M+NH4]+302.332859911
AllCCS[M+Na]+302.132859911
AllCCS[M-H]-320.032859911
AllCCS[M+Na-2H]-326.032859911
AllCCS[M+HCOO]-332.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 10V, Positive-QTOFsplash10-0f79-8902220200-c3b58cae383e564a004f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 20V, Positive-QTOFsplash10-000i-1902150000-b00c63d4e3ffc4a2ef0a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 40V, Positive-QTOFsplash10-000i-1900010000-afe253c93bf2fc38082c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 10V, Negative-QTOFsplash10-015i-9502140400-2030fe983f7c1834921b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 20V, Negative-QTOFsplash10-001i-5902220200-ef1bfef4900d1f346ca42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 40V, Negative-QTOFsplash10-057i-5900100000-39908f0389c32b0008012019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 10V, Negative-QTOFsplash10-000i-9000000000-9f5a451dd8d2c2ee196d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 20V, Negative-QTOFsplash10-0v4i-9001000001-f90ae714ff7f075dba272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 40V, Negative-QTOFsplash10-002r-9001300005-5692fce00938a87351372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 10V, Positive-QTOFsplash10-0udi-9100000001-36aa5aaabad1188fab602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 20V, Positive-QTOFsplash10-0udi-9400000002-90e098c2e326fb9015122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-CoA-18-oxo-dinorleukotriene B4 40V, Positive-QTOFsplash10-001i-1111090000-541c57a9d8fd5f5bd9bf2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 IDFDB029146
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043774
PDB IDNot Available
ChEBI ID173306
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wheelan P, Murphy RC: Metabolism of 6-trans-isomers of leukotriene B4 in cultured hepatoma cells and in human polymorphonuclear leukocytes. Identification of a delta 6-reductase metabolic pathway. J Biol Chem. 1995 Aug 25;270(34):19845-52. [PubMed:7649996 ]
  2. Murphy RC, Gijon MA: Biosynthesis and metabolism of leukotrienes. Biochem J. 2007 Aug 1;405(3):379-95. [PubMed:17623009 ]
  3. Mita H, Yui Y, Yasueda H, Shida T: Isocratic determination of arachidonic acid 5-lipoxygenase products in human neutrophils by high-performance liquid chromatography. J Chromatogr. 1988 Sep 9;430(2):299-308. [PubMed:2853166 ]
  4. Shak S, Goldstein IM: Omega-oxidation is the major pathway for the catabolism of leukotriene B4 in human polymorphonuclear leukocytes. J Biol Chem. 1984 Aug 25;259(16):10181-7. [PubMed:6088485 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.