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Showing metabocard for 20-CoA-20-oxo-leukotriene B4 (HMDB0012632)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:04:20 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012632
Secondary Accession Numbers
  • HMDB12632
Metabolite Identification
Common Name20-CoA-20-oxo-leukotriene B4
Description20-CoA-20-oxo-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?1582753070
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)


  Mrv1652305171807302D          

 73 75  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
  -22.6190    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.3334    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.3334   -1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 73 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)

HMDB0012632
     RDKit          3D
20-CoA-20-oxo-leukotriene B4
137139  0  0  0  0  0  0  0  0999 V2000
   -4.5551   -2.9205    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594   -2.2758   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -3.0795   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.8909    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -0.3191   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    1.2071    0.0574 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0649    2.2205   -0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5351    1.1137    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5228    1.7956   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4763    4.5599    0.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8137    4.7266    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3521   -1.9542   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348   -2.0209   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110   -1.1757    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5825   -0.4887   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759   -0.5922    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443    0.2151    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7070    1.1133   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0602    1.9219   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2020    2.9415   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358    2.1570   -1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0215    3.7486    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1910    4.7528    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5095    4.0124    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961    3.0519    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6840    3.1687    2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3776    1.9601    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)


  Mrv1652305171807302D          

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M  END
> <DATABASE_ID>
HMDB0012632

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)

> <INCHI_KEY>
WLWKYZHFLKRKEU-UHFFFAOYSA-N

> <FORMULA>
C41H64N7O21P3S

> <MOLECULAR_WEIGHT>
1115.97

> <EXACT_MASS>
1115.308884277

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
110.23462202577811

> <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-20-oxoicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-2.853016659385076

> <ALOGPS_LOGS>
-3.50

> <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>
264.2147

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-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-20-oxoicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)

HMDB0012632
     RDKit          3D
20-CoA-20-oxo-leukotriene B4
137139  0  0  0  0  0  0  0  0999 V2000
   -4.5551   -2.9205    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594   -2.2758   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -3.0795   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.8909    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -0.3191   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    1.2071    0.0574 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0649    2.2205   -0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5351    1.1137    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5228    1.7956   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5321    0.5779   -1.4186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9715    1.0747   -2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6286   -0.8150   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8933    0.3717   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7544   -0.5001    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0915   -0.5537    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    0.6990    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4507    1.2008    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2857    2.6050    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1378    3.2706    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4763    4.5599    0.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8137    4.7266    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6433    5.8095    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1640    7.0744   -0.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9737    5.6207    0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4824    4.4232    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6338    3.3600    0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3008    3.4715    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7045    0.3515   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0809    0.2712   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1958   -1.0210    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6971   -1.7843   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5377   -3.2279   -0.8310 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.0195   -3.0826   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9961   -4.4443    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2715   -3.7368   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -2.0555   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -1.4600   -2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -1.1474   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.0181   -1.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.4430   -0.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.5503   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.1643    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -0.2784    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.2825   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -0.0868    1.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.6957    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.2857    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -0.0904    0.1617 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -1.7049   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -2.4258    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -2.0762   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -2.5698   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -3.8774   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -4.2199   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -3.2379    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298   -2.3157    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -1.9542   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348   -2.0209   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110   -1.1757    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686   -1.1235   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5825   -0.4887   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759   -0.5922    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443    0.2151    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7070    1.1133   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0602    1.9219   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2020    2.9415   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358    2.1570   -1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0215    3.7486    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1910    4.7528    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5095    4.0124    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961    3.0519    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6840    3.1687    2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3776    1.9601    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -2.1361    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -3.7581    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -3.3616    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316   -3.9898    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651   -3.3661   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214   -2.5395    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -0.3007    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -1.0815    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016    0.2295    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797   -1.5241   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5984   -1.5225    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0050   -0.2396    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9290   -1.2172    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3922    1.0906    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1386    2.8894    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7756    7.6943   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2448    7.4483    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5327    4.2446    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1318    0.6461   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2701    0.6357   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9894   -1.4860    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5067   -4.3161    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8164   -3.0566   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -3.0349   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.5156   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -2.3654   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    0.4611   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.5225   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.1830    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -1.1984    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -0.6295    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.7472    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.9249    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -0.5504    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.1211    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -2.8754   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.1797   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -1.7464   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -2.7195   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -4.6623   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9205   -4.2095   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1149   -3.3598    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.6665    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783   -2.5123   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -0.8681   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2703   -2.9336    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693   -0.2329    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   -1.0735   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837    0.1314   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -1.2628    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8220    0.0836    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1464    3.5963   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0733    1.0946    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53113  1  0
 53114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 57119  1  0
 57120  1  0
 58121  1  0
 59122  1  0
 60123  1  0
 61124  1  0
 62125  1  0
 63126  1  0
 64127  1  0
 65128  1  0
 66129  1  0
 67130  1  0
 68131  1  0
 68132  1  0
 69133  1  0
 69134  1  0
 70135  1  0
 70136  1  0
 73137  1  0
M  END
Download

PDB for HMDB0012632 (20-CoA-20-oxo-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  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   73  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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   70                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   71                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   51                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   72   73                                             
CONECT   59   58                                                            
CONECT   60   53   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   60                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   63                                                  
CONECT   69   68                                                            
CONECT   70   44                                                            
CONECT   71   47                                                            
CONECT   72   58                                                            
CONECT   73   58                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)

COMPND    HMDB0012632
HETATM    1  C1  UNL     1      -4.555  -2.921   0.930  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.459  -2.276  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.734  -3.080  -0.240  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.891  -0.891   0.432  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.725  -0.319  -0.508  1.00  0.00           O  
HETATM    6  P1  UNL     1      -7.206   1.207   0.057  1.00  0.00           P  
HETATM    7  O2  UNL     1      -6.065   2.220  -0.175  1.00  0.00           O  
HETATM    8  O3  UNL     1      -7.535   1.114   1.711  1.00  0.00           O  
HETATM    9  O4  UNL     1      -8.523   1.796  -0.783  1.00  0.00           O  
HETATM   10  P2  UNL     1      -9.532   0.578  -1.419  1.00  0.00           P  
HETATM   11  O5  UNL     1      -9.972   1.075  -2.790  1.00  0.00           O  
HETATM   12  O6  UNL     1      -8.629  -0.815  -1.615  1.00  0.00           O  
HETATM   13  O7  UNL     1     -10.893   0.372  -0.507  1.00  0.00           O  
HETATM   14  C5  UNL     1     -10.754  -0.500   0.570  1.00  0.00           C  
HETATM   15  C6  UNL     1     -12.091  -0.554   1.344  1.00  0.00           C  
HETATM   16  O8  UNL     1     -12.412   0.699   1.798  1.00  0.00           O  
HETATM   17  C7  UNL     1     -13.451   1.201   1.125  1.00  0.00           C  
HETATM   18  N1  UNL     1     -13.286   2.605   0.754  1.00  0.00           N  
HETATM   19  C8  UNL     1     -12.138   3.271   0.491  1.00  0.00           C  
HETATM   20  N2  UNL     1     -12.476   4.560   0.215  1.00  0.00           N  
HETATM   21  C9  UNL     1     -13.814   4.727   0.298  1.00  0.00           C  
HETATM   22  C10 UNL     1     -14.643   5.809   0.114  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.164   7.074  -0.231  1.00  0.00           N  
HETATM   24  N4  UNL     1     -15.974   5.621   0.281  1.00  0.00           N  
HETATM   25  C11 UNL     1     -16.482   4.423   0.612  1.00  0.00           C  
HETATM   26  N5  UNL     1     -15.634   3.360   0.789  1.00  0.00           N  
HETATM   27  C12 UNL     1     -14.301   3.471   0.639  1.00  0.00           C  
HETATM   28  C13 UNL     1     -13.705   0.352  -0.072  1.00  0.00           C  
HETATM   29  O9  UNL     1     -15.081   0.271  -0.309  1.00  0.00           O  
HETATM   30  C14 UNL     1     -13.196  -1.021   0.421  1.00  0.00           C  
HETATM   31  O10 UNL     1     -12.697  -1.784  -0.612  1.00  0.00           O  
HETATM   32  P3  UNL     1     -13.538  -3.228  -0.831  1.00  0.00           P  
HETATM   33  O11 UNL     1     -15.019  -3.083  -0.651  1.00  0.00           O  
HETATM   34  O12 UNL     1     -12.996  -4.444   0.243  1.00  0.00           O  
HETATM   35  O13 UNL     1     -13.271  -3.737  -2.434  1.00  0.00           O  
HETATM   36  C15 UNL     1      -4.752  -2.056  -1.418  1.00  0.00           C  
HETATM   37  O14 UNL     1      -5.710  -1.460  -2.282  1.00  0.00           O  
HETATM   38  C16 UNL     1      -3.589  -1.147  -1.352  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.635  -0.018  -1.952  1.00  0.00           O  
HETATM   40  N6  UNL     1      -2.419  -1.443  -0.654  1.00  0.00           N  
HETATM   41  C17 UNL     1      -1.269  -0.550  -0.576  1.00  0.00           C  
HETATM   42  C18 UNL     1      -0.256  -1.164   0.408  1.00  0.00           C  
HETATM   43  C19 UNL     1       0.902  -0.278   0.539  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.346   0.282  -0.483  1.00  0.00           O  
HETATM   45  N7  UNL     1       1.466  -0.087   1.820  1.00  0.00           N  
HETATM   46  C20 UNL     1       2.588   0.696   2.178  1.00  0.00           C  
HETATM   47  C21 UNL     1       3.937   0.286   1.810  1.00  0.00           C  
HETATM   48  S1  UNL     1       4.367  -0.090   0.162  1.00  0.00           S  
HETATM   49  C22 UNL     1       3.886  -1.705  -0.430  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.147  -2.426   0.152  1.00  0.00           O  
HETATM   51  C23 UNL     1       4.525  -2.076  -1.757  1.00  0.00           C  
HETATM   52  C24 UNL     1       5.909  -2.570  -1.343  1.00  0.00           C  
HETATM   53  C25 UNL     1       5.808  -3.877  -0.533  1.00  0.00           C  
HETATM   54  C26 UNL     1       7.225  -4.220  -0.057  1.00  0.00           C  
HETATM   55  C27 UNL     1       7.648  -3.238   0.977  1.00  0.00           C  
HETATM   56  C28 UNL     1       8.530  -2.316   0.853  1.00  0.00           C  
HETATM   57  C29 UNL     1       9.352  -1.954  -0.304  1.00  0.00           C  
HETATM   58  C30 UNL     1      10.835  -2.021  -0.060  1.00  0.00           C  
HETATM   59  O18 UNL     1      11.011  -1.176   1.105  1.00  0.00           O  
HETATM   60  C31 UNL     1      11.469  -1.123  -1.118  1.00  0.00           C  
HETATM   61  C32 UNL     1      12.583  -0.489  -0.842  1.00  0.00           C  
HETATM   62  C33 UNL     1      13.276  -0.592   0.409  1.00  0.00           C  
HETATM   63  C34 UNL     1      14.344   0.215   0.611  1.00  0.00           C  
HETATM   64  C35 UNL     1      14.707   1.113  -0.400  1.00  0.00           C  
HETATM   65  C36 UNL     1      15.060   1.922  -1.264  1.00  0.00           C  
HETATM   66  C37 UNL     1      16.202   2.941  -1.109  1.00  0.00           C  
HETATM   67  O19 UNL     1      17.336   2.157  -1.149  1.00  0.00           O  
HETATM   68  C38 UNL     1      16.022   3.749   0.129  1.00  0.00           C  
HETATM   69  C39 UNL     1      17.191   4.753   0.258  1.00  0.00           C  
HETATM   70  C40 UNL     1      18.510   4.012   0.310  1.00  0.00           C  
HETATM   71  C41 UNL     1      18.496   3.052   1.422  1.00  0.00           C  
HETATM   72  O20 UNL     1      17.684   3.169   2.361  1.00  0.00           O  
HETATM   73  O21 UNL     1      19.378   1.960   1.470  1.00  0.00           O  
HETATM   74  H1  UNL     1      -3.934  -2.136   1.402  1.00  0.00           H  
HETATM   75  H2  UNL     1      -4.029  -3.758   0.459  1.00  0.00           H  
HETATM   76  H3  UNL     1      -5.251  -3.362   1.701  1.00  0.00           H  
HETATM   77  H4  UNL     1      -6.632  -3.990   0.421  1.00  0.00           H  
HETATM   78  H5  UNL     1      -6.965  -3.366  -1.296  1.00  0.00           H  
HETATM   79  H6  UNL     1      -7.621  -2.539   0.208  1.00  0.00           H  
HETATM   80  H7  UNL     1      -4.995  -0.301   0.618  1.00  0.00           H  
HETATM   81  H8  UNL     1      -6.422  -1.082   1.399  1.00  0.00           H  
HETATM   82  H9  UNL     1      -7.802   0.229   2.013  1.00  0.00           H  
HETATM   83  H10 UNL     1      -9.080  -1.524  -2.105  1.00  0.00           H  
HETATM   84  H11 UNL     1     -10.598  -1.522   0.196  1.00  0.00           H  
HETATM   85  H12 UNL     1     -10.005  -0.240   1.293  1.00  0.00           H  
HETATM   86  H13 UNL     1     -11.929  -1.217   2.212  1.00  0.00           H  
HETATM   87  H14 UNL     1     -14.392   1.091   1.773  1.00  0.00           H  
HETATM   88  H15 UNL     1     -11.139   2.889   0.504  1.00  0.00           H  
HETATM   89  H16 UNL     1     -14.776   7.694  -0.802  1.00  0.00           H  
HETATM   90  H17 UNL     1     -13.245   7.448   0.039  1.00  0.00           H  
HETATM   91  H18 UNL     1     -17.533   4.245   0.759  1.00  0.00           H  
HETATM   92  H19 UNL     1     -13.132   0.646  -0.968  1.00  0.00           H  
HETATM   93  H20 UNL     1     -15.270   0.636  -1.195  1.00  0.00           H  
HETATM   94  H21 UNL     1     -13.989  -1.486   1.007  1.00  0.00           H  
HETATM   95  H22 UNL     1     -13.507  -4.316   1.058  1.00  0.00           H  
HETATM   96  H23 UNL     1     -12.816  -3.057  -2.955  1.00  0.00           H  
HETATM   97  H24 UNL     1      -4.458  -3.035  -1.809  1.00  0.00           H  
HETATM   98  H25 UNL     1      -5.467  -0.516  -2.451  1.00  0.00           H  
HETATM   99  H26 UNL     1      -2.328  -2.365  -0.174  1.00  0.00           H  
HETATM  100  H27 UNL     1      -1.575   0.461  -0.291  1.00  0.00           H  
HETATM  101  H28 UNL     1      -0.780  -0.523  -1.560  1.00  0.00           H  
HETATM  102  H29 UNL     1       0.024  -2.183   0.047  1.00  0.00           H  
HETATM  103  H30 UNL     1      -0.774  -1.198   1.386  1.00  0.00           H  
HETATM  104  H31 UNL     1       0.953  -0.630   2.609  1.00  0.00           H  
HETATM  105  H32 UNL     1       2.402   1.747   1.739  1.00  0.00           H  
HETATM  106  H33 UNL     1       2.573   0.925   3.297  1.00  0.00           H  
HETATM  107  H34 UNL     1       4.302  -0.550   2.526  1.00  0.00           H  
HETATM  108  H35 UNL     1       4.655   1.121   2.157  1.00  0.00           H  
HETATM  109  H36 UNL     1       3.943  -2.875  -2.255  1.00  0.00           H  
HETATM  110  H37 UNL     1       4.652  -1.180  -2.329  1.00  0.00           H  
HETATM  111  H38 UNL     1       6.344  -1.746  -0.741  1.00  0.00           H  
HETATM  112  H39 UNL     1       6.473  -2.720  -2.266  1.00  0.00           H  
HETATM  113  H40 UNL     1       5.407  -4.662  -1.165  1.00  0.00           H  
HETATM  114  H41 UNL     1       5.112  -3.678   0.292  1.00  0.00           H  
HETATM  115  H42 UNL     1       7.920  -4.210  -0.921  1.00  0.00           H  
HETATM  116  H43 UNL     1       7.189  -5.263   0.305  1.00  0.00           H  
HETATM  117  H44 UNL     1       7.115  -3.360   1.942  1.00  0.00           H  
HETATM  118  H45 UNL     1       8.730  -1.667   1.763  1.00  0.00           H  
HETATM  119  H46 UNL     1       9.078  -2.512  -1.232  1.00  0.00           H  
HETATM  120  H47 UNL     1       9.152  -0.868  -0.578  1.00  0.00           H  
HETATM  121  H48 UNL     1      11.270  -2.934   0.075  1.00  0.00           H  
HETATM  122  H49 UNL     1      10.869  -0.233   0.859  1.00  0.00           H  
HETATM  123  H50 UNL     1      10.962  -1.074  -2.053  1.00  0.00           H  
HETATM  124  H51 UNL     1      12.984   0.131  -1.607  1.00  0.00           H  
HETATM  125  H52 UNL     1      13.052  -1.263   1.231  1.00  0.00           H  
HETATM  126  H53 UNL     1      14.822   0.084   1.558  1.00  0.00           H  
HETATM  127  H54 UNL     1      15.860   1.487   0.364  1.00  0.00           H  
HETATM  128  H55 UNL     1      14.571   1.969  -2.261  1.00  0.00           H  
HETATM  129  H56 UNL     1      16.146   3.596  -2.003  1.00  0.00           H  
HETATM  130  H57 UNL     1      17.207   1.327  -1.701  1.00  0.00           H  
HETATM  131  H58 UNL     1      15.120   4.442  -0.020  1.00  0.00           H  
HETATM  132  H59 UNL     1      15.851   3.245   1.052  1.00  0.00           H  
HETATM  133  H60 UNL     1      17.189   5.331  -0.706  1.00  0.00           H  
HETATM  134  H61 UNL     1      17.037   5.460   1.057  1.00  0.00           H  
HETATM  135  H62 UNL     1      19.274   4.840   0.557  1.00  0.00           H  
HETATM  136  H63 UNL     1      18.863   3.615  -0.626  1.00  0.00           H  
HETATM  137  H64 UNL     1      19.073   1.095   1.027  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    4   36
CONECT    3   77   78   79
CONECT    4    5   80   81
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   82
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   83
CONECT   13   14
CONECT   14   15   84   85
CONECT   15   16   30   86
CONECT   16   17
CONECT   17   18   28   87
CONECT   18   19   27
CONECT   19   20   20   88
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   89   90
CONECT   24   25   25
CONECT   25   26   91
CONECT   26   27   27
CONECT   28   29   30   92
CONECT   29   93
CONECT   30   31   94
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   95
CONECT   35   96
CONECT   36   37   38   97
CONECT   37   98
CONECT   38   39   39   40
CONECT   40   41   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44   44   45
CONECT   45   46  104
CONECT   46   47  105  106
CONECT   47   48  107  108
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  109  110
CONECT   52   53  111  112
CONECT   53   54  113  114
CONECT   54   55  115  116
CONECT   55   56   56  117
CONECT   56   57  118
CONECT   57   58  119  120
CONECT   58   59   60  121
CONECT   59  122
CONECT   60   61   61  123
CONECT   61   62  124
CONECT   62   63   63  125
CONECT   63   64  126
CONECT   64   65   65  127
CONECT   65   66  128
CONECT   66   67   68  129
CONECT   67  130
CONECT   68   69  131  132
CONECT   69   70  133  134
CONECT   70   71  135  136
CONECT   71   72   72   73
CONECT   73  137
END
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SMILES for HMDB0012632 (20-CoA-20-oxo-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)CCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
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INCHI for HMDB0012632 (20-CoA-20-oxo-leukotriene B4)

InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CoA-20-COOH-LTB(,4)HMDB
coenzyme A-20-COOH-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-20-oxoicosa-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-20-oxoicosa-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-20-oxoicosa-6,8,10,14-tetraenoic acidHMDB
Chemical FormulaC41H64N7O21P3S
Average Molecular Weight1115.97
Monoisotopic Molecular Weight1115.308884277
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-20-oxoicosa-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-20-oxoicosa-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)CCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
InChI Identifier
InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)
InChI KeyWLWKYZHFLKRKEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a 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 fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Leukotriene
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Hydroxyeicosatetraenoic acid
  • Eicosanoid
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Long-chain fatty acid
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Pyrimidine
  • Unsaturated fatty acid
  • Fatty acid
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Oxolane
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Amino acid
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Primary amine
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Amine
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.89 g/LALOGPS
logP1.26ALOGPS
logP-2.9ChemAxon
logS-3.5ALOGPS
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 Count35ChemAxon
Refractivity264.21 m³·mol⁻¹ChemAxon
Polarizability110.23 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]+289.04730932474
DeepCCS[M-H]-287.15230932474
DeepCCS[M-2H]-320.89730932474
DeepCCS[M+Na]+294.98130932474
AllCCS[M+H]+308.932859911
AllCCS[M+H-H2O]+309.632859911
AllCCS[M+NH4]+308.232859911
AllCCS[M+Na]+308.032859911
AllCCS[M-H]-326.132859911
AllCCS[M+Na-2H]-332.132859911
AllCCS[M+HCOO]-338.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 10V, Positive-QTOFsplash10-000i-8900311100-e4521923d72ae8a1af022019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 20V, Positive-QTOFsplash10-000i-1900322000-265677c31f7f920136992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 40V, Positive-QTOFsplash10-000i-1900101000-a292098754331d9db1c52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 10V, Negative-QTOFsplash10-02cs-8903240500-e0e92aebc9989ea46df22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 20V, Negative-QTOFsplash10-003r-5901320200-2e1710fa560a2ed8277d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 40V, Negative-QTOFsplash10-057i-5900100000-925ba978cec5eae143612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 10V, Negative-QTOFsplash10-03di-6901000000-9b69bed1c50fb611d67d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 20V, Negative-QTOFsplash10-0h01-9200000001-28ba37cabe2afdd76b732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 40V, Negative-QTOFsplash10-014i-9000200000-da8311355398a64f10bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 10V, Positive-QTOFsplash10-001i-9100000000-cab0dae7ddcec61962ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 20V, Positive-QTOFsplash10-001i-9300000001-86b04e04dd9b4a1b997c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-CoA-20-oxo-leukotriene B4 40V, Positive-QTOFsplash10-0a4i-1112139000-256c0e0499844812c2452021-09-22Wishart 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 IDFDB029157
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043786
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.