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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:04:24 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012635

Secondary Accession Numbers

HMDB12635

Metabolite Identification

Common Name

20-dihydroxyleukotriene B4

Description

20-dihydroxyleukotriene 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 02251208092D          

 26 25  0  0  1  0            999 V2000
    9.3522  -20.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9246  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -22.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7825  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -23.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -23.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -24.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -24.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -25.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2115  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259  -25.5562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9259  -24.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -26.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -27.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -28.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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  2  0  0  0  0
M  END

HMDB0012635
     RDKit          3D
20-dihydroxyleukotriene B4
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.8539    3.0450   -2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    2.4232   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756    3.0110   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733    1.0802   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.5516    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.7983    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8415    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6769    0.0182    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.2254    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -2.5086    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.4794    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -1.7237    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.6865    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -0.8719    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    0.2124    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    1.3010    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.2572    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4481    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4593   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.2924   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.5911   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.6478   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743    0.3481   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    1.6146   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    1.9588   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.6486   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0819    2.8889   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    1.1327   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    0.3552   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    1.2298    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2354    0.4358    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8516   -1.5629   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197   -1.1653    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -0.4999   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.9081    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -2.9899    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.5058    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.4863    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.7306    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    0.2908    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.8506    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    0.4680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    2.1253    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6136    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.5548    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -2.3907    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -2.4211   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.2062   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.6628   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8959    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -1.4040   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    1.4343   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.9850   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -0.5218   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    0.1065    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084    1.4563   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996    1.8784   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.3168    0.8334 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  1  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
  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  6
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 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
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv0541 02251208092D          

 26 25  0  0  1  0            999 V2000
    9.3522  -20.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9246  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -22.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7825  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -23.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -23.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -24.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -24.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -25.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2115  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259  -25.5562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9259  -24.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -26.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -27.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -28.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012635

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/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/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1

> <INCHI_KEY>
ZZSBUQYGAPWEOJ-RMQNAGPKSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28840284928194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.095944652666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.56294218951669

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344967330387

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349577007

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
106.05399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012635
     RDKit          3D
20-dihydroxyleukotriene B4
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.8539    3.0450   -2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    2.4232   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756    3.0110   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733    1.0802   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.5516    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.7983    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8415    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6769    0.0182    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.2254    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -2.5086    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.4794    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -1.7237    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.6865    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -0.8719    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    0.2124    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    1.3010    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.2572    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4481    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4593   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.2924   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.5911   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.6478   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743    0.3481   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    1.6146   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    1.9588   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.6486   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0819    2.8889   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    1.1327   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    0.3552   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    1.2298    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2354    0.4358    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8516   -1.5629   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197   -1.1653    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -0.4999   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.9081    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -2.9899    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.5058    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.4863    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.7306    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    0.2908    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.8506    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    0.4680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    2.1253    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6136    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.5548    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -2.3907    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -2.4211   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.2062   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.6628   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8959    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -1.4040   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    1.4343   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.9850   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -0.5218   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    0.1065    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084    1.4563   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996    1.8784   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.3168    0.8334 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  1  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
  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  6
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 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
 24 56  1  0
 25 57  1  0
 26 58  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      17.457 -38.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.791 -39.235   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.791 -40.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.125 -38.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.458 -39.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.792 -38.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.126 -39.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.459 -38.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.793 -39.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.793 -40.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.127 -41.545   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.461 -40.775   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.127 -43.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.461 -43.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.461 -45.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.794 -46.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.794 -47.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.128 -48.475   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.462 -47.705   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.462 -46.165   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.795 -48.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.795 -50.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.129 -50.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.129 -52.325   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      34.795 -53.095   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.463 -53.095   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0012635
HETATM    1  O1  UNL     1      -7.854   3.045  -2.310  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.176   2.423  -1.277  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.076   3.011  -0.401  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.573   1.080  -1.043  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.128   0.552   0.253  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.583  -0.798   0.578  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.089  -0.841   0.727  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.677   0.018   1.762  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.706  -2.225   1.110  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.418  -2.509   1.186  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.429  -1.479   0.899  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.120  -1.724   0.964  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.133  -0.687   0.676  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.153  -0.872   0.724  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.125   0.212   0.423  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.865   1.301   1.264  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.542  -0.257   0.789  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.928  -1.448   0.034  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.967  -1.459  -0.775  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.838  -0.292  -1.004  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.284  -0.591  -0.596  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.140   0.648  -0.853  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.574   0.348  -0.447  1.00  0.00           C  
HETATM   24  C20 UNL     1       9.368   1.615  -0.728  1.00  0.00           C  
HETATM   25  O5  UNL     1       9.312   1.959  -2.071  1.00  0.00           O  
HETATM   26  O6  UNL     1       8.728   2.649  -0.017  1.00  0.00           O  
HETATM   27  H1  UNL     1     -10.082   2.889  -0.494  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.466   1.133  -1.004  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.834   0.355  -1.840  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.969   1.230   1.107  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.235   0.436   0.089  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.852  -1.563  -0.189  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.020  -1.165   1.530  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.565  -0.500  -0.185  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.533   0.908   1.371  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.472  -2.990   1.323  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.109  -3.506   1.461  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.704  -0.486   0.625  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.833  -2.731   1.242  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.507   0.291   0.406  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.520  -1.851   0.994  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.059   0.468  -0.641  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.678   2.125   0.765  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.405  -0.614   1.867  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.247   0.555   0.862  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.337  -2.391   0.131  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.169  -2.421  -1.300  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.899  -0.206  -2.141  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.484   0.663  -0.630  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.339  -0.896   0.452  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.708  -1.404  -1.217  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.772   1.434  -0.156  1.00  0.00           H  
HETATM   53  H27 UNL     1       7.075   0.985  -1.886  1.00  0.00           H  
HETATM   54  H28 UNL     1       8.991  -0.522  -0.998  1.00  0.00           H  
HETATM   55  H29 UNL     1       8.645   0.107   0.632  1.00  0.00           H  
HETATM   56  H30 UNL     1      10.408   1.456  -0.377  1.00  0.00           H  
HETATM   57  H31 UNL     1      10.200   1.878  -2.501  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.377   2.317   0.833  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    9   34
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   58
END

HMDB0012635
     RDKit          3D
20-dihydroxyleukotriene B4
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.8539    3.0450   -2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    2.4232   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756    3.0110   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733    1.0802   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.5516    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.7983    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8415    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6769    0.0182    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.2254    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -2.5086    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.4794    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -1.7237    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.6865    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -0.8719    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    0.2124    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    1.3010    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.2572    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4481    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.4593   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.2924   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.5911   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.6478   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743    0.3481   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    1.6146   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    1.9588   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.6486   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0819    2.8889   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    1.1327   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    0.3552   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    1.2298    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2354    0.4358    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8516   -1.5629   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197   -1.1653    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -0.4999   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.9081    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -2.9899    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.5058    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.4863    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.7306    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    0.2908    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.8506    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    0.4680   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    2.1253    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6136    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.5548    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -2.3907    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -2.4211   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.2062   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.6628   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.8959    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -1.4040   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    1.4343   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.9850   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -0.5218   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    0.1065    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084    1.4563   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996    1.8784   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.3168    0.8334 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  1  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
  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  6
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 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
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,12R)-5,12,20,20-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoate	HMDB
(5S,12R)-5,12,20,20-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoic acid	HMDB
(5S,12R)-5,12,20,20-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoic acid anion	HMDB
(5S,12R,20,20)-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoate	HMDB
(5S,12R,20,20)-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoic acid	HMDB
(5S,12R,20,20)-Tetrahydroxyeicosa-(6Z,8E,10E,14Z)-tetraenoic acid anion	HMDB
(6Z,8E,10E,14Z)-(5S,12R)-5,12,20,20-Tetrahydroxyeicosa-6,8,10,14-tetraenoate	HMDB
(6Z,8E,10E,14Z)-(5S,12R)-5,12,20,20-Tetrahydroxyeicosa-6,8,10,14-tetraenoic acid	HMDB
20-(OH)(,2)-LTB4	HMDB
20-Dihydroxy-LTB(,4)	HMDB

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.4645

Monoisotopic Molecular Weight

368.219888756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O6/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/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1

InChI Key

ZZSBUQYGAPWEOJ-RMQNAGPKSA-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
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carbonyl hydrate
Carboxylic acid derivative
Carboxylic acid
1,1-diol
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012635)
Cell membrane (HMDB: HMDB0012635)

Biofluid or Excreta

Urine (HMDB: HMDB0012635)

Cellular substructure

Extracellular (HMDB: HMDB0012635)
Membrane (HMDB: HMDB0012635)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012635)

Source

Endogenous

Endogenous (HMDB: HMDB0012635)

Animal

Animal (HMDB: HMDB0012635)

Exogenous

Food

Food (HMDB: HMDB0012635)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012635)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012635)

Cellular process

Cell signaling (HMDB: HMDB0012635)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012635)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012635)

Nutrient

Nutrient (HMDB: HMDB0012635)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012635)

Emulsifier (HMDB: HMDB0012635)

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	0.07 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	106.05 m³·mol⁻¹	ChemAxon
Polarizability	41.29 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]+	193.788	31661259
DarkChem	[M-H]-	189.246	31661259
DeepCCS	[M+H]+	197.636	30932474
DeepCCS	[M-H]-	195.167	30932474
DeepCCS	[M-2H]-	229.569	30932474
DeepCCS	[M+Na]+	205.006	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-dihydroxyleukotriene B4	OC(O)CCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@H](O)CCCC(O)=O	5191.9	Standard polar	33892256
20-dihydroxyleukotriene B4	OC(O)CCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@H](O)CCCC(O)=O	2965.1	Standard non polar	33892256
20-dihydroxyleukotriene B4	OC(O)CCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@H](O)CCCC(O)=O	3278.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-dihydroxyleukotriene B4,1TMS,isomer #1	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	3430.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TMS,isomer #2	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	3451.4	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TMS,isomer #3	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	3446.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TMS,isomer #4	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	3359.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #1	C[Si](C)(C)OC(CCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C	3425.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #2	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	3467.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,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)O[Si](C)(C)C	3454.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #4	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[Si](C)(C)C	3372.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #5	C[Si](C)(C)O[C@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)C/C=C\CCCCC(O)O	3498.1	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #6	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	3422.8	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TMS,isomer #7	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	3410.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #1	C[Si](C)(C)OC(CCCC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3446.2	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #2	C[Si](C)(C)OC(CCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3442.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC(O[Si](C)(C)C)O[Si](C)(C)C	3364.8	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #4	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	3466.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@H](C/C=C\CCCCC(O)O[Si](C)(C)C)O[Si](C)(C)C	3380.2	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC(O)O[Si](C)(C)C)O[Si](C)(C)C	3372.2	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TMS,isomer #7	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	3421.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TMS,isomer #1	C[Si](C)(C)OC(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)O[Si](C)(C)C	3412.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@H](C/C=C\CCCCC(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3332.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TMS,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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3322.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@H](C/C=C\CCCCC(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3376.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@H](C/C=C\CCCCC(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3326.2	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TBDMS,isomer #1	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	3679.2	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TBDMS,isomer #2	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	3691.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TBDMS,isomer #3	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	3685.4	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,1TBDMS,isomer #4	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	3615.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3879.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #2	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	3941.8	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,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)O[Si](C)(C)C(C)(C)C	3933.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C	3850.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H](/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	3969.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #6	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	3910.6	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,2TBDMS,isomer #7	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	3903.6	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(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)O[Si](C)(C)C(C)(C)C	4140.7	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(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)O[Si](C)(C)C(C)(C)C	4138.0	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4085.2	Semi standard non polar	33892256
20-dihydroxyleukotriene 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](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4168.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #5	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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4108.4	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #6	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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4103.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,3TBDMS,isomer #7	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	4167.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(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)O[Si](C)(C)C(C)(C)C	4372.5	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4320.3	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TBDMS,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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4318.9	Semi standard non polar	33892256
20-dihydroxyleukotriene B4,4TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4335.5	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-dihydroxyleukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2769000000-7732c6fb10beafc7bdda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-dihydroxyleukotriene B4 GC-MS (4 TMS) - 70eV, Positive	splash10-0006-4310869000-e3bb338610e4025e81f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-dihydroxyleukotriene 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-dihydroxyleukotriene B4 10V, Positive-QTOF	splash10-0ue9-0009000000-25d9160af2036aec4ee0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 20V, Positive-QTOF	splash10-0kai-0239000000-9f1824ff29b560558774	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 40V, Positive-QTOF	splash10-115d-6394000000-d9f225fab74886170ed1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 10V, Negative-QTOF	splash10-014j-0009000000-ddb6c8370099ae282f6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 20V, Negative-QTOF	splash10-0zmj-0009000000-394ca0c74aae140cb327	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 40V, Negative-QTOF	splash10-0a6r-7398000000-ded16dfe600337ca9add	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 10V, Positive-QTOF	splash10-0f89-0019000000-af77597908931d5b9a97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 20V, Positive-QTOF	splash10-001i-0179000000-d3086f5ccf340a1b75c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 40V, Positive-QTOF	splash10-004j-9452000000-af8e4dc1883e24edc9f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 10V, Negative-QTOF	splash10-014i-0009000000-96fe7f58c456f474d9d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 20V, Negative-QTOF	splash10-0l02-0119000000-1e27f36f7b9fef576620	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-dihydroxyleukotriene B4 40V, Negative-QTOF	splash10-0a6r-5296000000-be77481e8da8dc7888bd	2021-09-22	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

FDB029160

KNApSAcK ID

Not Available

Chemspider ID

30776649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481509

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 20-dihydroxyleukotriene B4 (HMDB0012635)

MOL for HMDB0012635 (20-dihydroxyleukotriene B4)

3D MOL for HMDB0012635 (20-dihydroxyleukotriene B4)

3D SDF for HMDB0012635 (20-dihydroxyleukotriene B4)

3D-SDF for HMDB0012635 (20-dihydroxyleukotriene B4)

PDB for HMDB0012635 (20-dihydroxyleukotriene B4)

3D PDB for HMDB0012635 (20-dihydroxyleukotriene B4)

SMILES for HMDB0012635 (20-dihydroxyleukotriene B4)

INCHI for HMDB0012635 (20-dihydroxyleukotriene B4)

Structure for HMDB0012635 (20-dihydroxyleukotriene B4)

3D Structure for HMDB0012635 (20-dihydroxyleukotriene B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra