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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:37:43 UTC

Update Date

2021-09-26 22:54:06 UTC

HMDB ID

HMDB0245567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

20-hydroxyleukotriene B4

Description

20-hydroxyleukotriene B4, also known as 5,12,20-trihete, 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. Based on a literature review a significant number of articles have been published on 20-hydroxyleukotriene B4. This compound has been identified in human blood as reported by (PMID: 31557052 ). 20-hydroxyleukotriene b4 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 20-hydroxyleukotriene B4 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245567
     RDKit          3D
20-hydroxyleukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.5555    1.4474    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    0.3118    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    0.3292    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -0.9402    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -1.1767    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -0.0918    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.1608    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    0.3803   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    1.4685    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.7501    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0903    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.3600    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.1157   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.4507   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.2168   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.6121    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    0.2233   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -1.1431   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.4089   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.4111   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0250   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.1556   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560   -0.8420   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.0959    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276    1.3156    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0095    0.9957    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -1.0807   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -1.7834    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.1379    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2286    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    0.9002    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -0.3535    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.5987    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -0.2966   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    2.2342    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.5529    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    3.0910    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.8408    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -0.4825   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.4024   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2072    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.5234    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9926   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    0.5346   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8745   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -2.3840   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -0.9172    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.4987   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080    0.1963   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.9473   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9776   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -1.6156    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0696   -1.7668   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7075   -0.3977   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055    0.1371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.4332    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8680    2.0811    0.1531 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  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 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
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

  Mrv1652309112100382D          

 25 24  0  0  0  0            999 V2000
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    4.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    3.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
  7 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245567

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)

> <INCHI_KEY>
PTJFJXLGRSTECQ-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43946330409581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
2.688870060333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843936486031904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646345072403522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1987619626600479

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.91369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245567
     RDKit          3D
20-hydroxyleukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.5555    1.4474    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    0.3118    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    0.3292    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -0.9402    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -1.1767    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -0.0918    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.1608    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    0.3803   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    1.4685    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.7501    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0903    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.3600    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.1157   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.4507   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.2168   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.6121    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    0.2233   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -1.1431   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.4089   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.4111   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0250   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.1556   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560   -0.8420   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.0959    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276    1.3156    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0095    0.9957    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -1.0807   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -1.7834    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.1379    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2286    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    0.9002    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -0.3535    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.5987    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -0.2966   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    2.2342    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.5529    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    3.0910    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.8408    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -0.4825   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.4024   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2072    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.5234    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9926   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    0.5346   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8745   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -2.3840   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -0.9172    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.4987   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080    0.1963   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.9473   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9776   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -1.6156    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0696   -1.7668   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7075   -0.3977   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055    0.1371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.4332    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8680    2.0811    0.1531 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  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 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
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.376  -7.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.043  -6.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.043  -4.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.709  -3.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.709  -2.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.375  -1.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.375  -0.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.042   0.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.042   2.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.708   2.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.708   4.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.374   5.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.374   6.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.041   7.604   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.041   9.144   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.707   6.834   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.374   2.214   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.376  -3.946   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.378  -8.566   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14                                                            
CONECT   22    7                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0245567
HETATM    1  O1  UNL     1       8.555   1.447   0.249  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.051   0.312   0.423  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.427   0.329   0.793  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.288  -0.940   0.260  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.242  -1.177   1.344  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.269  -0.092   1.510  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.307   0.161   0.339  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.894   0.380  -0.842  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.626   1.469   0.758  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.446   1.750   0.805  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.122   2.090   0.867  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.081   1.360   0.431  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.075   0.116  -0.197  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.076  -0.451  -0.616  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.326   0.217  -0.415  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.918  -0.612   0.700  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.370   0.223  -1.459  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.869  -1.143  -1.732  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.099  -1.409  -1.174  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.741  -0.411  -0.391  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.121   0.025  -0.787  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.037  -1.156  -0.614  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.456  -0.842  -0.745  1.00  0.00           C  
HETATM   24  C20 UNL     1      -8.894   0.096   0.386  1.00  0.00           C  
HETATM   25  O5  UNL     1      -8.328   1.316   0.421  1.00  0.00           O  
HETATM   26  H1  UNL     1      11.009   0.996   0.296  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.939  -1.081  -0.759  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.035  -1.783   0.478  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.783  -2.138   1.171  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.873  -1.229   2.296  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.692   0.900   1.743  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.591  -0.353   2.411  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.506  -0.599   0.299  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.862  -0.297  -1.538  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.440   2.234   1.036  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.668   2.553   2.058  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.742   3.091   1.231  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.091   1.841   0.592  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.976  -0.483  -0.345  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.018  -1.402  -1.141  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.349   1.207   0.088  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.966  -1.523   0.252  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.144   0.993  -1.443  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.793   0.535  -2.446  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.363  -1.874  -2.285  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.453  -2.384  -1.332  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.935  -0.917   0.690  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.148   0.499  -0.096  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.008   0.196  -1.938  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.433   0.947  -0.348  1.00  0.00           H  
HETATM   51  H26 UNL     1      -6.706  -1.978  -1.326  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.870  -1.616   0.426  1.00  0.00           H  
HETATM   53  H28 UNL     1      -9.070  -1.767  -0.629  1.00  0.00           H  
HETATM   54  H29 UNL     1      -8.707  -0.398  -1.752  1.00  0.00           H  
HETATM   55  H30 UNL     1     -10.006   0.137   0.480  1.00  0.00           H  
HETATM   56  H31 UNL     1      -8.557  -0.433   1.360  1.00  0.00           H  
HETATM   57  H32 UNL     1      -8.868   2.081   0.153  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   17   41
CONECT   16   42
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   55   56
CONECT   25   57
END

HMDB0245567
     RDKit          3D
20-hydroxyleukotriene B4
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.5555    1.4474    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    0.3118    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    0.3292    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -0.9402    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -1.1767    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -0.0918    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.1608    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    0.3803   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    1.4685    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.7501    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0903    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.3600    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.1157   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.4507   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.2168   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.6121    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    0.2233   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -1.1431   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.4089   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.4111   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0250   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.1556   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560   -0.8420   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.0959    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276    1.3156    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0095    0.9957    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -1.0807   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -1.7834    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -2.1379    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2286    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    0.9002    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -0.3535    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.5987    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -0.2966   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    2.2342    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.5529    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    3.0910    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.8408    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -0.4825   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.4024   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2072    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.5234    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9926   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    0.5346   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8745   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -2.3840   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -0.9172    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.4987   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080    0.1963   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.9473   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9776   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -1.6156    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0696   -1.7668   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7075   -0.3977   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055    0.1371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.4332    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8680    2.0811    0.1531 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  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 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
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate	HMDB
20-Hydroxy-leukotriene b	HMDB
5,12,20-TriHETE	HMDB
5,12,20-Trihydroxy-6,8,10,14-eicosatetraenoic acid	HMDB
5,12,20-Trihydroxy-6,8,10,14-eicosatetraenoic acid, (S-(r,s-(e,Z,e,Z)))-isomer	HMDB

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.471

Monoisotopic Molecular Weight

352.22497413

IUPAC Name

5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

Traditional Name

5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)

InChI Key

PTJFJXLGRSTECQ-UHFFFAOYSA-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
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	4.22	ALOGPS
logP	2.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	42.44 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]+	186.238	30932474
DeepCCS	[M-H]-	183.88	30932474
DeepCCS	[M-2H]-	216.765	30932474
DeepCCS	[M+Na]+	192.331	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-hydroxyleukotriene B4	OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O	4882.7	Standard polar	33892256
20-hydroxyleukotriene B4	OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O	2663.1	Standard non polar	33892256
20-hydroxyleukotriene B4	OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O	3072.5	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-hydroxyleukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lj-3798000000-5bb085b2304969403378	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxyleukotriene B4 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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-hydroxyleukotriene B4 10V, Positive-QTOF	splash10-014r-0009000000-ce7bc82b9c0c8484d2f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxyleukotriene B4 20V, Positive-QTOF	splash10-014i-1139000000-9334bf38981381cc7a00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxyleukotriene B4 40V, Positive-QTOF	splash10-002g-9532000000-8d635fd79d5a07bfbaa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxyleukotriene B4 10V, Negative-QTOF	splash10-0udi-0009000000-9b61e666ea58e89197b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxyleukotriene B4 20V, Negative-QTOF	splash10-0udi-1229000000-f6625299fa9cf1f41bbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxyleukotriene B4 40V, Negative-QTOF	splash10-0a6u-6298000000-f0b013babab01e4ad7b8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1589

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 20-hydroxyleukotriene B4 (HMDB0245567)

MOL for HMDB0245567 (20-hydroxyleukotriene B4)

3D MOL for HMDB0245567 (20-hydroxyleukotriene B4)

3D SDF for HMDB0245567 (20-hydroxyleukotriene B4)

3D-SDF for HMDB0245567 (20-hydroxyleukotriene B4)

PDB for HMDB0245567 (20-hydroxyleukotriene B4)

3D PDB for HMDB0245567 (20-hydroxyleukotriene B4)

SMILES for HMDB0245567 (20-hydroxyleukotriene B4)

INCHI for HMDB0245567 (20-hydroxyleukotriene B4)

Structure for HMDB0245567 (20-hydroxyleukotriene B4)

3D Structure for HMDB0245567 (20-hydroxyleukotriene B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra