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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 21:41:01 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0006059

Secondary Accession Numbers

HMDB0004235
HMDB04235
HMDB06059

Metabolite Identification

Common Name

20-Carboxy-leukotriene B4

Description

20-Carboxyleukotriene B4 is an omega-oxidized metabolite of leukotriene B4 (LTB4). Neutrophil microsomes are known to oxidize 20-hydroxy-LTB4 (20-OH-LTB4) to its 20-oxo and 20-carboxy derivatives in the presence of NADPH. This activity has been ascribed to LTB4 omega-hydroxylase (cytochrome P-450LTB omega). Leukotriene B4 release from polymorphonuclear granulocytes of severely burned patients was reduced as compared to healthy donor cells. This decrease is due to an enhanced conversion of LTB4 into the 20-hydroxy- and 20-carboxy-metabolites and further to a decreased LTB4-synthesis. LTB4 is the major metabolite in neutrophil 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 w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. Other specific pathways of leukotriene metabolism include the 12-hydroxydehydrogenase/ 15-oxo-prostaglandin-13-reductase that form a series of conjugated diene metabolites that have been observed to be excreted into human urine. Metabolism of LTC4 occurs by sequential peptide cleavage reactions involving a gamma-glutamyl transpeptidase that forms LTD4 (leukotriene D4) and a membrane-bound dipeptidase that converts LTD4 into LTE4 (leukotriene E4) before w-oxidation. These metabolic transformations of the primary leukotrienes are critical for termination of their biological activity, and defects in expression of participating enzymes may be involved in specific genetic disease. (PMID 17623009 , 7633595 , 2155225 , 3039534 )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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304202019592D          

 26 25  0  0  1  0            999 V2000
   20.0281   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8861   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -6.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1717   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7411   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0267   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1702   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1717   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0281   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8846   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 17  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0006059
     RDKit          3D
20-Carboxy-leukotriene B4
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.0188   -1.5860    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8266   -0.7473   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   -1.2430   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    0.6661   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    0.9769    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.3241   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.7682    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.1566   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.6265    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.0040    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -0.5456    2.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7963   -0.9404    3.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.3369    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.7884    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.6151    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.1445    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.9885   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -1.5108   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.1156   -1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0179    0.5030   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7772   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.4040    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    0.4403   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.7515   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    2.7630   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    1.9182   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612   -1.5597   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987    1.1123   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912    1.2089    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579    2.0906   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899    0.8171    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    0.6842   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -0.7628   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.6994    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    1.8855   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.4153   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.0264   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.7266    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.1467    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.5248    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.3153    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.4163    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2898    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.6701    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0897   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -3.0789   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -2.2401   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.0382   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.4738   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.7944   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.8079    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.5777    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    1.1805    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    0.0396   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.2813   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    1.6662   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
M  END


  Mrv1652304202019592D          

 26 25  0  0  1  0            999 V2000
   20.0281   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8861   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -6.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1717   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7411   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0267   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1702   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1717   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0281   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8846   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 17  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006059

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

> <INCHI_KEY>
SXWGPVJGNOLNHT-VFLUTPEKSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38747068988632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.8053069119999994

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9319599563623

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329333179094752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749378066483987

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.6504

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-cooh-LTB4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006059
     RDKit          3D
20-Carboxy-leukotriene B4
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.0188   -1.5860    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8266   -0.7473   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   -1.2430   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    0.6661   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    0.9769    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.3241   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.7682    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.1566   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.6265    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.0040    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -0.5456    2.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7963   -0.9404    3.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.3369    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.7884    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.6151    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.1445    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.9885   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -1.5108   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.1156   -1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0179    0.5030   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7772   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.4040    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    0.4403   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.7515   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    2.7630   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    1.9182   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612   -1.5597   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987    1.1123   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912    1.2089    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579    2.0906   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899    0.8171    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    0.6842   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -0.7628   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.6994    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    1.8855   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.4153   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.0264   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.7266    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.1467    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.5248    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.3153    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.4163    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2898    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.6701    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0897   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -3.0789   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -2.2401   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.0382   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.4738   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.7944   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.8079    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.5777    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    1.1805    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    0.0396   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.2813   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    1.6662   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      37.386 -11.037   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.717 -11.807   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.721  -6.417   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.715 -21.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.053  -6.417   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.383 -21.047   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      25.383 -16.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.053 -11.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.383 -17.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.053  -9.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.716 -15.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.720 -11.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.387  -8.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.049 -18.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.716 -14.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.383 -14.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.717 -13.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.050 -13.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.720 -13.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.051 -14.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.387  -7.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.049 -20.277   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.386 -14.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.385 -13.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.052 -13.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.719 -14.117   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   17                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   14                                                       
CONECT   10    8   13                                                       
CONECT   11    7   15                                                       
CONECT   12    1    8   19                                                  
CONECT   13   10   21                                                       
CONECT   14    9   22                                                       
CONECT   15   11   18                                                       
CONECT   16   17   18                                                       
CONECT   17    2   16   20                                                  
CONECT   18   15   16                                                       
CONECT   19   12   23                                                       
CONECT   20   17   24                                                       
CONECT   21    3    5   13                                                  
CONECT   22    4    6   14                                                  
CONECT   23   19   25                                                       
CONECT   24   20   26                                                       
CONECT   25   23   26                                                       
CONECT   26   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0006059
HETATM    1  O1  UNL     1      -8.019  -1.586   0.021  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.827  -0.747  -0.452  1.00  0.00           C  
HETATM    3  O2  UNL     1     -10.028  -1.243  -0.918  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.452   0.666  -0.478  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.101   0.977   0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.958   0.324  -0.634  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.663   0.768   0.071  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.485   0.157  -0.570  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.664  -0.627   0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.807  -1.004   1.462  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.575  -0.546   2.265  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.796  -0.940   3.582  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.387  -1.337   1.790  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.635  -0.788   1.163  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.748  -1.615   0.733  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.816  -1.144   0.096  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.910  -1.988  -0.321  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.949  -1.511  -0.945  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.118  -0.116  -1.280  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.018   0.503  -1.883  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.576   0.777  -0.147  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.886   0.404   0.445  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.991   0.440  -0.550  1.00  0.00           C  
HETATM   24  C20 UNL     1       8.256   1.751  -1.158  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.622   2.763  -0.792  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.214   1.918  -2.155  1.00  0.00           O  
HETATM   27  H1  UNL     1     -10.161  -1.560  -1.878  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.599   1.112  -1.486  1.00  0.00           H  
HETATM   29  H3  UNL     1      -9.191   1.209   0.177  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.958   2.091  -0.055  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.090   0.817   1.167  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.953   0.684  -1.684  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.945  -0.763  -0.612  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.738   0.699   1.146  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.575   1.885  -0.163  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.337   0.415  -1.649  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.809  -1.026  -0.549  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.747  -0.727   1.946  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.769  -2.147   1.514  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.381   0.525   2.140  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.413  -0.315   4.238  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.356  -2.416   1.967  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.604   0.290   0.987  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.719  -2.670   0.936  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.807  -0.090  -0.086  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.846  -3.079  -0.093  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.741  -2.240  -1.223  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.934  -0.038  -2.058  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.266   1.474  -1.950  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.605   1.794  -0.547  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.838   0.808   0.691  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.844  -0.578   0.993  1.00  0.00           H  
HETATM   53  H27 UNL     1       7.122   1.181   1.228  1.00  0.00           H  
HETATM   54  H28 UNL     1       8.933   0.040  -0.048  1.00  0.00           H  
HETATM   55  H29 UNL     1       7.814  -0.281  -1.403  1.00  0.00           H  
HETATM   56  H30 UNL     1       8.974   1.666  -3.104  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   25   26
CONECT   26   56
END

HMDB0006059
     RDKit          3D
20-Carboxy-leukotriene B4
 56 55  0  0  0  0  0  0  0  0999 V2000
   -8.0188   -1.5860    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8266   -0.7473   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   -1.2430   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    0.6661   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    0.9769    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.3241   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.7682    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.1566   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.6265    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.0040    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -0.5456    2.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7963   -0.9404    3.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.3369    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.7884    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.6151    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.1445    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.9885   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -1.5108   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.1156   -1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0179    0.5030   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7772   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.4040    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    0.4403   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.7515   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    2.7630   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    1.9182   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612   -1.5597   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987    1.1123   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912    1.2089    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579    2.0906   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899    0.8171    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    0.6842   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -0.7628   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.6994    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    1.8855   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.4153   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.0264   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.7266    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.1467    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.5248    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.3153    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.4163    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2898    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.6701    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0897   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -3.0789   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -2.2401   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.0382   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.4738   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.7944   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.8079    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -0.5777    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    1.1805    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    0.0396   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.2813   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    1.6662   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-Carboxy-LTB4	ChEBI
20-COOH-Leukotriene b4	ChEBI
20-COOH-LTB4	ChEBI
5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid	ChEBI
5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioate	Generator
5,12-Dihydroxy-δ5,8,11,14-eicosapolyendioate	Generator
5,12-Dihydroxy-δ5,8,11,14-eicosapolyendioic acid	Generator
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxyicosa-6,8,10,14-tetraenedioate	HMDB
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxyicosa-6,8,10,14-tetraenedioic acid	HMDB
(S-(R,s-(e,Z,e,Z)))-5,12-dihydroxy-6,8,10,14-eicosatetraenedioate	HMDB
(S-(R,s-(e,Z,e,Z)))-5,12-dihydroxy-6,8,10,14-eicosatetraenedioic acid	HMDB
20-Carboxy-leukotriene- b4	HMDB
20-Carboxyleukotriene b4	HMDB
20-Hydroxy-20-oxo-leukotriene b4	HMDB
5(S),12(R)-Dihydroxy-20-carboxy-6,8,10,14-eicosatetraenoate	HMDB
5(S),12(R)-Dihydroxy-20-carboxy-6,8,10,14-eicosatetraenoic acid	HMDB
5S,12R-Dihydroxy-6Z,8E,10E,14Z-eicosatetraene-1,20-dioate	HMDB
5S,12R-Dihydroxy-6Z,8E,10E,14Z-eicosatetraene-1,20-dioic acid	HMDB
20-COOH LTB4	HMDB

Chemical Formula

C₂₀H₃₀O₆

Average Molecular Weight

366.4486

Monoisotopic Molecular Weight

366.204238692

IUPAC Name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

Traditional Name

20-cooh-LTB4

CAS Registry Number

80434-82-8

SMILES

O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O

InChI Identifier

InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

InChI Key

SXWGPVJGNOLNHT-VFLUTPEKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

icosatetraenedioic acid (CHEBI:27562 )
Leukotrienes (C05950 )
Leukotrienes (LMFA03020016 )

Ontology

Not Available

Urine (PMID: 11166796)

Non-excretory biofluid

Cerebrospinal Fluid (CSF) (PMID: 11166796)
Blood (PMID: 21359215)

Cellular substructure

Extracellular (HMDB: HMDB0006059)
Membrane (HMDB: HMDB0006059)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Arachidonic Acid Metabolism (PathBank: SMP0000075)

Disease pathway

Leukotriene C4 Synthesis Deficiency (PathBank: SMP0000353)

Drug action pathway

Piroxicam Action Pathway (PathBank: SMP0000077)
Acetylsalicylic Acid Action Pathway (PathBank: SMP0000083)
Etodolac Action Pathway (PathBank: SMP0000084)
Ketoprofen Action Pathway (PathBank: SMP0000085)
Ibuprofen Action Pathway (PathBank: SMP0000086)
Rofecoxib Action Pathway (PathBank: SMP0000087)
Diclofenac Action Pathway (PathBank: SMP0000093)
Sulindac Action Pathway (PathBank: SMP0000094)
Celecoxib Action Pathway (PathBank: SMP0000096)
Ketorolac Action Pathway (PathBank: SMP0000098)
Suprofen Action Pathway (PathBank: SMP0000101)
Bromfenac Action Pathway (PathBank: SMP0000102)
Indomethacin Action Pathway (PathBank: SMP0000104)
Mefenamic Acid Action Pathway (PathBank: SMP0000109)
Oxaprozin Action Pathway (PathBank: SMP0000113)
Nabumetone Action Pathway (PathBank: SMP0000114)
Naproxen Action Pathway (PathBank: SMP0000120)
Diflunisal Action Pathway (PathBank: SMP0000289)
Meloxicam Action Pathway (PathBank: SMP0000106)
Valdecoxib Action Pathway (PathBank: SMP0000116)
Antipyrine Action Pathway (PathBank: SMP0000692)
Antrafenine Action Pathway (PathBank: SMP0000693)
Carprofen Action Pathway (PathBank: SMP0000694)
Etoricoxib Action Pathway (PathBank: SMP0000695)
Fenoprofen Action Pathway (PathBank: SMP0000696)
Flurbiprofen Action Pathway (PathBank: SMP0000697)
Magnesium Salicylate Action Pathway (PathBank: SMP0000698)
Lumiracoxib Action Pathway (PathBank: SMP0000699)
Lornoxicam Action Pathway (PathBank: SMP0000700)
Phenylbutazone Action Pathway (PathBank: SMP0000701)
Nepafenac Action Pathway (PathBank: SMP0000702)
Trisalicylate-Choline Action Pathway (PathBank: SMP0000703)
Tolmetin Action Pathway (PathBank: SMP0000704)
Tiaprofenic Acid Action Pathway (PathBank: SMP0000705)
Tenoxicam Action Pathway (PathBank: SMP0000706)
Salsalate Action Pathway (PathBank: SMP0000707)
Salicylate-Sodium Action Pathway (PathBank: SMP0000708)
Salicylic Acid Action Pathway (PathBank: SMP0000709)
Acetaminophen Action Pathway (PathBank: SMP0000710)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.65 m³·mol⁻¹	ChemAxon
Polarizability	40.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.058	31661259
DarkChem	[M-H]-	191.023	31661259
DeepCCS	[M+H]+	197.389	30932474
DeepCCS	[M-H]-	195.031	30932474
DeepCCS	[M-2H]-	229.094	30932474
DeepCCS	[M+Na]+	204.322	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Carboxy-leukotriene B4	O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O	5304.1	Standard polar	33892256
20-Carboxy-leukotriene B4	O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O	2774.1	Standard non polar	33892256
20-Carboxy-leukotriene B4	O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O	3255.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-Carboxy-leukotriene B4,1TMS,isomer #1	C[Si](C)(C)O[C@H](/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O)CCCC(=O)O	3395.0	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O	3327.5	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TMS,isomer #3	C[Si](C)(C)O[C@@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)C/C=C\CCCCC(=O)O	3398.6	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O	3328.2	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #1	C[Si](C)(C)O[C@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C)CCCC(=O)O	3449.6	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O[Si](C)(C)C	3373.1	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@@H](/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O)O[Si](C)(C)C	3371.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C	3378.3	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O[Si](C)(C)C	3292.5	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TMS,isomer #6	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3384.3	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3376.2	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3373.2	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3295.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3313.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3335.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O)CCCC(=O)O	3648.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O	3592.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)C/C=C\CCCCC(=O)O	3656.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O	3594.3	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CCCC(=O)O	3920.9	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3860.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3858.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3865.6	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3790.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3872.4	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4134.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4133.0	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4068.8	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4082.1	Semi standard non polar	33892256
20-Carboxy-leukotriene B4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4323.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Carboxy-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2689000000-096c66447bfe6ad6733e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Carboxy-leukotriene B4 GC-MS (4 TMS) - 70eV, Positive	splash10-002p-5210976000-f9a166749a4b77249360	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Carboxy-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 10V, Positive-QTOF	splash10-001j-0009000000-5550fddab03d6af2f102	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 20V, Positive-QTOF	splash10-0f8j-0249000000-a2aa1fa4a5b39c1fd168	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 40V, Positive-QTOF	splash10-0gw1-3493000000-1c97736464f35a64b096	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 10V, Negative-QTOF	splash10-014i-0009000000-e264ae86339bd5dedb96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 20V, Negative-QTOF	splash10-0v4j-0119000000-c7065844077ceffef493	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 40V, Negative-QTOF	splash10-0a4i-9242000000-99ba9a3a04c75f28044a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 10V, Negative-QTOF	splash10-00kb-0009000000-a987ee79162f85ff16ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 20V, Negative-QTOF	splash10-052b-3039000000-233d80f7f111963e8f18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 40V, Negative-QTOF	splash10-052f-9552000000-821cd0bc697d2333645f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 10V, Positive-QTOF	splash10-001j-0029000000-a8397c4233da39a13193	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 20V, Positive-QTOF	splash10-053s-1096000000-4ced9dcb2b61dd57a14d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Carboxy-leukotriene B4 40V, Positive-QTOF	splash10-0570-9371000000-48100671499945ded827	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Arachidonic Acid Metabolism
Leukotriene C4 Synthesis Deficiency		Not Available
Piroxicam Action Pathway		Not Available
Acetylsalicylic Acid Action Pathway		Not Available
Etodolac Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	<0.001 uM	Adult (>18 years old)	Both	Normal	21359215	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000075 (0.0 - 0.000015) uM	Children (1-13 years old)	Both	Normal	11166796	details
Urine	Detected and Quantified	0.0000025 (0.0 - 0.000005) umol/mmol creatinine	Children (1-13 years old)	Both	Normal	11166796	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0000075 (0.0 - 0.000015) uM	Children (1-13 years old)	Both	Sjögren-Larsson syndrome	11166796	details
Urine	Detected and Quantified	0.0000025 (0.0 - 0.000005) umol/mmol creatinine	Children (1-13 years old)	Both	Sjögren-Larsson syndrome	11166796	details

Associated Disorders and Diseases

Disease References

Sjögren-Larsson syndrome
Willemsen MA, Rotteveel JJ, de Jong JG, Wanders RJ, IJlst L, Hoffmann GF, Mayatepek E: Defective metabolism of leukotriene B4 in the Sjogren-Larsson syndrome. J Neurol Sci. 2001 Jan 15;183(1):61-7. [PubMed:11166796 ]

Associated OMIM IDs

270200 (Sjögren-Larsson syndrome)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112228

KNApSAcK ID

Not Available

Chemspider ID

4444400

KEGG Compound ID

C05950

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280877

PDB ID

Not Available

ChEBI ID

27562

Food Biomarker Ontology

Not Available

VMH ID

LEUKTRB4WCOOH

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Murphy RC, Gijon MA: Biosynthesis and metabolism of leukotrienes. Biochem J. 2007 Aug 1;405(3):379-95. [PubMed:17623009 ]
Yamane M, Shimizu S, Abe A, Sugiura H, Miyaoka M, Saitoh T: High-performance liquid chromatography-thermospray mass spectrometry of omega-carboxyleukotriene B4 and omega-hydroxyleukotriene B4 from an incubation mixture of human colonic well-differentiated adenocarcinoma homogenate. J Chromatogr B Biomed Appl. 1995 Apr 21;666(2):197-202. [PubMed:7633595 ]
Sumimoto H, Minakami S: Oxidation of 20-hydroxyleukotriene B4 to 20-carboxyleukotriene B4 by human neutrophil microsomes. Role of aldehyde dehydrogenase and leukotriene B4 omega-hydroxylase (cytochrome P-450LTB omega) in leukotriene B4 omega-oxidation. J Biol Chem. 1990 Mar 15;265(8):4348-53. [PubMed:2155225 ]
Brom J, Konig W, Koller M, Gross-Weege W, Erbs G, Muller F: Metabolism of leukotriene B4 by polymorphonuclear granulocytes of severely burned patients. Prostaglandins Leukot Med. 1987 May;27(2-3):209-25. [PubMed:3039534 ]
Lipid Maps (LMFA03020016) [Link]

Showing metabocard for 20-Carboxy-leukotriene B4 (HMDB0006059)

MOL for HMDB0006059 (20-Carboxy-leukotriene B4)

3D MOL for HMDB0006059 (20-Carboxy-leukotriene B4)

3D SDF for HMDB0006059 (20-Carboxy-leukotriene B4)

3D-SDF for HMDB0006059 (20-Carboxy-leukotriene B4)

PDB for HMDB0006059 (20-Carboxy-leukotriene B4)

3D PDB for HMDB0006059 (20-Carboxy-leukotriene B4)

SMILES for HMDB0006059 (20-Carboxy-leukotriene B4)

INCHI for HMDB0006059 (20-Carboxy-leukotriene B4)

Structure for HMDB0006059 (20-Carboxy-leukotriene B4)

3D Structure for HMDB0006059 (20-Carboxy-leukotriene B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra