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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:02:48 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012553

Secondary Accession Numbers

HMDB12553

Metabolite Identification

Common Name

12-Oxo-20-trihydroxy-leukotriene B4

Description

12-Oxo-20-trihydroxy-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

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


  Mrv0541 02251208062D          

 27 26  0  0  1  0            999 V2000
   18.0276  -14.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3131  -13.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5987  -14.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -13.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -14.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -15.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4552  -15.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3131  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987  -12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7407  -13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118  -13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118  -14.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979  -11.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229  -12.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960  -12.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0012553
     RDKit          3D
12-Oxo-20-trihydroxy-leukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.9391    1.5458   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    0.4571   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -0.5240    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.1952   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    1.3813   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.3500   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    0.3676   -2.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1019    0.6614   -3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0232   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.7005   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.1145   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.7722    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.0953    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.7054    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0360    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.6697    3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.3879    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    0.8901    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    1.3175    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.3341    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349    0.4361    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.9205    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    0.0679    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5227   -0.0032   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.2687   -1.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308   -0.7664   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6332   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.8555    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.0553    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.7391   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    1.5805   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    2.2539   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.3181   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    2.3963   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4962   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.0428   -4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -1.5461   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -2.7475   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -0.0997   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.7923    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.0733    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -2.7292    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.9576    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.5628    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.9097    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.7008    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    2.3881    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.1081    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.6170    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    0.4720   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.9494    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    1.9906    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2352    0.4574    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -0.9636    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537    1.6209   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4766   -1.7129   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -1.3680   -2.2593 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv0541 02251208062D          

 27 26  0  0  1  0            999 V2000
   18.0276  -14.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3131  -13.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5987  -14.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -13.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -14.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -15.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4552  -15.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3131  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987  -12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8842  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697  -12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7407  -13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118  -13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118  -14.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973  -12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249  -11.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979  -11.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229  -12.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960  -12.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012553

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t18-/m0/s1

> <INCHI_KEY>
QVZXILIWUPKGPA-CWJNPFRJSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24907065754721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.3358700583333336

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.420954250017154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344658398621

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5452461358018055

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
107.09280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012553
     RDKit          3D
12-Oxo-20-trihydroxy-leukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.9391    1.5458   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    0.4571   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -0.5240    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.1952   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    1.3813   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.3500   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    0.3676   -2.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1019    0.6614   -3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0232   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.7005   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.1145   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.7722    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.0953    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.7054    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0360    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.6697    3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.3879    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    0.8901    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    1.3175    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.3341    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349    0.4361    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.9205    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    0.0679    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5227   -0.0032   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.2687   -1.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308   -0.7664   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6332   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.8555    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.0553    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.7391   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    1.5805   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    2.2539   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.3181   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    2.3963   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4962   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.0428   -4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -1.5461   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -2.7475   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -0.0997   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.7923    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.0733    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -2.7292    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.9576    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.5628    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.9097    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.7008    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    2.3881    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.1081    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.6170    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    0.4720   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.9494    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    1.9906    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2352    0.4574    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -0.9636    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537    1.6209   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4766   -1.7129   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -1.3680   -2.2593 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  O   UNK     0      33.652 -26.366   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.318 -25.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.984 -26.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.651 -25.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.317 -26.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.317 -27.906   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.651 -28.676   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.983 -28.676   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.318 -24.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.984 -23.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.651 -24.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.317 -23.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.649 -24.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.316 -24.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.982 -24.826   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.982 -26.366   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.648 -24.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.648 -22.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.315 -21.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.981 -22.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.647 -21.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.314 -22.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.980 -21.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.646 -22.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.876 -21.183   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.416 -23.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.313 -23.286   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   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0012553
HETATM    1  O1  UNL     1       8.939   1.546  -0.510  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.457   0.457  -0.180  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.219  -0.524   0.391  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.999   0.195  -0.407  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.364   1.381  -1.032  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.916   1.350  -1.321  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.430   0.368  -2.299  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.102   0.661  -3.527  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.750  -1.023  -1.989  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.007  -1.700  -1.144  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.860  -1.115  -0.499  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.098  -1.772   0.365  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.965  -1.095   0.961  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.170  -1.705   1.830  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.976  -1.036   2.439  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.681  -1.670   3.248  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.283   0.388   2.085  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.461   0.890   2.787  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.532   1.317   2.153  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.652   1.334   0.712  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.835   0.436   0.288  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.127   0.921   0.865  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.289   0.068   0.501  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.523  -0.003  -0.959  1.00  0.00           C  
HETATM   25  O5  UNL     1      -7.747   1.269  -1.518  1.00  0.00           O  
HETATM   26  O6  UNL     1      -8.731  -0.766  -1.128  1.00  0.00           O  
HETATM   27  O7  UNL     1      -6.538  -0.633  -1.678  1.00  0.00           O  
HETATM   28  H1  UNL     1       9.120  -0.856   1.333  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.548   0.055   0.610  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.983  -0.739  -0.990  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.947   1.581  -1.984  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.589   2.254  -0.361  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.345   1.318  -0.341  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.632   2.396  -1.693  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.328   0.496  -2.528  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.853  -0.043  -4.206  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.607  -1.546  -2.497  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.269  -2.747  -0.921  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.591  -0.100  -0.735  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.370  -2.792   0.578  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.764  -0.073   0.692  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.417  -2.729   2.065  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.400   0.958   2.534  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.200   0.563   1.022  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.446   0.910   3.904  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.397   1.701   2.738  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.977   2.388   0.416  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.789   1.108   0.101  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.650  -0.617   0.561  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.839   0.472  -0.844  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.045   0.949   1.982  1.00  0.00           H  
HETATM   52  H25 UNL     1      -6.298   1.991   0.524  1.00  0.00           H  
HETATM   53  H26 UNL     1      -8.235   0.457   0.989  1.00  0.00           H  
HETATM   54  H27 UNL     1      -7.096  -0.964   0.886  1.00  0.00           H  
HETATM   55  H28 UNL     1      -8.554   1.621  -1.032  1.00  0.00           H  
HETATM   56  H29 UNL     1      -8.477  -1.713  -0.975  1.00  0.00           H  
HETATM   57  H30 UNL     1      -6.861  -1.368  -2.259  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   17
CONECT   17   18   43   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25   26   27
CONECT   25   55
CONECT   26   56
CONECT   27   57
END

HMDB0012553
     RDKit          3D
12-Oxo-20-trihydroxy-leukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.9391    1.5458   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    0.4571   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -0.5240    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.1952   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    1.3813   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.3500   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    0.3676   -2.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1019    0.6614   -3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0232   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.7005   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.1145   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.7722    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.0953    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.7054    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0360    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.6697    3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.3879    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    0.8901    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    1.3175    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.3341    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349    0.4361    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.9205    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    0.0679    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5227   -0.0032   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.2687   -1.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308   -0.7664   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6332   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.8555    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.0553    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.7391   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    1.5805   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    2.2539   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.3181   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    2.3963   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4962   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.0428   -4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -1.5461   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -2.7475   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -0.0997   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.7923    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.0733    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -2.7292    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.9576    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.5628    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.9097    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.7008    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    2.3881    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.1081    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.6170    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    0.4720   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.9494    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    1.9906    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2352    0.4574    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -0.9636    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537    1.6209   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4766   -1.7129   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -1.3680   -2.2593 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,20,20,20)-Tetrahydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoate	HMDB
(5S,20,20,20)-Tetrahydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoic acid	HMDB
12-keto-20,20,20-Trihydroxy-leukotriene b(,4)	HMDB
12-oxo-20,20,20-Trihydroxy-leukotriene b(,4)	HMDB
DOxLTB4	HMDB
Ox20THLTB4	HMDB

Chemical Formula

C₂₀H₃₀O₇

Average Molecular Weight

382.448

Monoisotopic Molecular Weight

382.199153314

IUPAC Name

(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

Traditional Name

(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t18-/m0/s1

InChI Key

QVZXILIWUPKGPA-CWJNPFRJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Keto fatty acid
Fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Ortho acid
Orthocarboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012553)
Membrane (HMDB: HMDB0012553)

Biofluid or Excreta

Urine (HMDB: HMDB0012553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012553)

Source

Endogenous

Endogenous (HMDB: HMDB0012553)

Animal

Animal (HMDB: HMDB0012553)

Exogenous

Food

Food (HMDB: HMDB0012553)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012553)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012553)

Cellular process

Cell signaling (HMDB: HMDB0012553)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012553)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012553)

Nutrient

Nutrient (HMDB: HMDB0012553)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012553)

Emulsifier (HMDB: HMDB0012553)

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	0.053 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.34	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.09 m³·mol⁻¹	ChemAxon
Polarizability	41.25 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
DeepCCS	[M+H]+	191.371	30932474
DeepCCS	[M-H]-	189.013	30932474
DeepCCS	[M-2H]-	222.625	30932474
DeepCCS	[M+Na]+	197.854	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Oxo-20-trihydroxy-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/C(=O)C\C=C/CCCCC(O)(O)O	5464.3	Standard polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/C(=O)C\C=C/CCCCC(O)(O)O	2963.5	Standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/C(=O)C\C=C/CCCCC(O)(O)O	3457.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Oxo-20-trihydroxy-leukotriene B4,1TMS,isomer #1	C[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O)CCCC(=O)O	3555.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O	3485.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TMS,isomer #3	C[Si](C)(C)OC(O)(O)CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O	3588.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TMS,isomer #4	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O)O	3699.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #1	C[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C)CCCC(=O)O	3617.4	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C	3514.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #3	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)=C/C=C\CCCCC(O)(O)O	3722.6	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C	3530.8	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C	3640.6	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #6	C[Si](C)(C)OC(O)(CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C	3570.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TMS,isomer #7	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O)O[Si](C)(C)C	3746.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #1	C[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(=O)O	3590.3	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3532.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #3	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)=C/C=C\CCCCC(O)(O)O[Si](C)(C)C	3720.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C)O[Si](C)(C)C	3661.5	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C	3517.6	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3639.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #7	C[Si](C)(C)OC(CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)(O[Si](C)(C)C)O[Si](C)(C)C	3588.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TMS,isomer #8	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C	3699.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #1	C[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(=O)O	3569.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3503.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #3	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)=C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C	3666.4	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3631.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	3505.6	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3584.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TMS,isomer #7	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	3660.8	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3480.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,5TMS,isomer #2	C[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	3651.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3585.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3580.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3581.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3239.9	Standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3377.7	Standard polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O)CCCC(=O)O	3794.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O	3741.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(O)(O)CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O	3834.3	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O)O	3926.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C)CCCC(=O)O	4088.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C(C)(C)C	4012.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)=C/C=C\CCCCC(O)(O)O	4201.3	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C	4015.8	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C(C)(C)C	4152.2	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(O)(CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4040.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C	4223.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(=O)O	4274.5	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4241.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)=C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C	4442.9	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4425.4	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4222.5	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4375.4	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4271.4	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4420.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(=O)O	4480.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(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	4432.3	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)=C/C=C\CCCCC(O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4656.8	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\C(=C/C=C\CCCCC(O)(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	4619.7	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4438.0	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\C(=C/C=C\CCCCC(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	4591.1	Semi standard non polar	33892256
12-Oxo-20-trihydroxy-leukotriene B4,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)=C/C=C\CCCCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4648.2	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 - 12-Oxo-20-trihydroxy-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-5695000000-f43c465a72aef1d7551d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 GC-MS (4 TMS) - 70eV, Positive	splash10-0a59-5196088000-630f9e9946e77b93416a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Oxo-20-trihydroxy-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 - 12-Oxo-20-trihydroxy-leukotriene B4 10V, Positive-QTOF	splash10-014j-0009000000-370cbaa4b878ea6e1866	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 20V, Positive-QTOF	splash10-014j-1139000000-33a25aebafa6de3eb0d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 40V, Positive-QTOF	splash10-054n-8594000000-ce75714aff1cc93f043a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 10V, Negative-QTOF	splash10-01q9-0009000000-77671d4ab98de689417e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 20V, Negative-QTOF	splash10-03yi-1229000000-118d1440dd91de2b8550	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 40V, Negative-QTOF	splash10-0a6r-9131000000-1adf5d621a37ad5f6072	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 10V, Negative-QTOF	splash10-01q9-0009000000-8fc21ac16316126326c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 20V, Negative-QTOF	splash10-08fr-4129000000-c2bb1bddd8826f5b7fb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 40V, Negative-QTOF	splash10-052f-9462000000-1176707efdbc2bb22453	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 10V, Positive-QTOF	splash10-014j-0029000000-e0c54c582d1fdfcc6291	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 20V, Positive-QTOF	splash10-00kb-0498000000-bc7eb9e531e9215e045b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Oxo-20-trihydroxy-leukotriene B4 40V, Positive-QTOF	splash10-0ae9-7953000000-cd675cd408762f69e91a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029120

KNApSAcK ID

Not Available

Chemspider ID

30776629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
Murphy RC, Gijon MA: Biosynthesis and metabolism of leukotrienes. Biochem J. 2007 Aug 1;405(3):379-95. [PubMed:17623009 ]
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 ]
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 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Oxo-20-trihydroxy-leukotriene B4 (HMDB0012553)

MOL for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

3D MOL for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

3D SDF for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

3D-SDF for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

PDB for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

3D PDB for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

SMILES for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

INCHI for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

Structure for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

3D Structure for HMDB0012553 (12-Oxo-20-trihydroxy-leukotriene B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra