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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:54:23 UTC

Update Date

2021-09-26 22:56:13 UTC

HMDB ID

HMDB0246887

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

Description

4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid, also known as 5(6)-oxido-8,11,14-eicosatrienoic acid or 5,6-EET, belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Based on a literature review very few articles have been published on 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 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

HMDB0246887
     RDKit          3D
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.1591    1.0334   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    0.7923   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137   -0.6401   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.6015   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.4756    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -0.3175    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.3366    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.5248    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.4501    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.4442    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.5155    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.2995    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.6380    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.8795    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.9361    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    1.9896   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.8437    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    0.4547   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    1.5596   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    1.1382   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    0.0134   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -0.5269   -3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.5446   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    2.1194   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    0.4558   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.8437   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    1.2910   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.3890   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920   -0.7121   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083   -0.9802   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -2.6462   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.7503   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.5103    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -2.4416    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.6691    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.6432    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.4944    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.6397    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -1.3922   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.3861    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.6680    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.4062    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.1786    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.5150    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.7439    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.7545    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.7366    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0185    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.2508    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.4617   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    1.8097   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    2.4758   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259    2.0007   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    0.8538   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4675   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END


  Mrv1652305221920572D          

 23 23  0  0  0  0            999 V2000
   -7.7487   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  4  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  4  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 15  1  4  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246887

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)

> <INCHI_KEY>
VBQNSZQZRAGRIX-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.710039234742915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246887
     RDKit          3D
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.1591    1.0334   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    0.7923   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137   -0.6401   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.6015   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.4756    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -0.3175    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.3366    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.5248    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.4501    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.4442    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.5155    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.2995    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.6380    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.8795    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.9361    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    1.9896   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.8437    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    0.4547   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    1.5596   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    1.1382   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    0.0134   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -0.5269   -3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.5446   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    2.1194   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    0.4558   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.8437   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    1.2910   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.3890   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920   -0.7121   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083   -0.9802   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -2.6462   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.7503   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.5103    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -2.4416    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.6691    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.6432    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.4944    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.6397    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -1.3922   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.3861    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.6680    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.4062    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.1786    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.5150    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.7439    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.7545    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.7366    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0185    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.2508    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.4617   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    1.8097   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    2.4758   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259    2.0007   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    0.8538   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4675   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0     -14.464  -8.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.130  -8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.797  -8.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.463  -8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.129  -8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.796  -8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.462  -8.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.128  -8.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.795  -5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.795  -4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.461  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.206  -3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.645   0.206   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   16   17                                                       
CONECT   15   13   18                                                       
CONECT   16   14   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   19   23                                                  
CONECT   19   16   18   23                                                  
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0246887
HETATM    1  C1  UNL     1      -5.159   1.033  -2.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.353   0.792  -1.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.714  -0.640  -1.132  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.730  -1.601  -0.629  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.141  -1.476   0.724  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.340  -0.318   1.052  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.083  -0.337   1.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.203  -1.525   1.541  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.043  -1.450   0.641  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.212  -1.444   0.956  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.709  -1.516   2.348  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.510  -0.299   2.673  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.678   0.638   1.763  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.485   1.880   2.065  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.657   1.936   1.084  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.200   1.990  -0.320  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.827   0.844   0.149  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.175   0.455  -0.418  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.822   1.560  -1.177  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.157   1.138  -1.726  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.080   0.013  -2.670  1.00  0.00           C  
HETATM   22  O2  UNL     1       8.145  -0.527  -3.130  1.00  0.00           O  
HETATM   23  O3  UNL     1       5.903  -0.545  -3.134  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.164   2.119  -2.432  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.260   0.456  -3.099  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.201   0.844  -1.646  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.216   1.291  -1.884  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.343   1.389  -0.374  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.692  -0.712  -0.576  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.008  -0.980  -2.186  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.208  -2.646  -0.645  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.871  -1.750  -1.354  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.971  -1.510   1.511  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.577  -2.442   0.902  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.820   0.669   1.029  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.597   0.643   1.626  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.748  -2.494   1.349  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.910  -1.640   2.626  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.293  -1.392  -0.440  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.993  -1.386   0.145  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.090  -1.668   3.066  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.425  -2.406   2.354  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.954  -0.179   3.643  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.229   0.515   0.790  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.819   2.744   1.962  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.922   1.755   3.058  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.373   2.737   1.256  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.139  -0.019   0.276  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.825   0.251   0.476  1.00  0.00           H  
HETATM   50  H27 UNL     1       5.046  -0.462  -1.012  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.187   1.810  -2.060  1.00  0.00           H  
HETATM   52  H29 UNL     1       5.920   2.476  -0.573  1.00  0.00           H  
HETATM   53  H30 UNL     1       7.626   2.001  -2.281  1.00  0.00           H  
HETATM   54  H31 UNL     1       7.878   0.854  -0.929  1.00  0.00           H  
HETATM   55  H32 UNL     1       5.840  -1.468  -3.502  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   45   46
CONECT   15   16   17   47
CONECT   16   17
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   22   23
CONECT   23   55
END

HMDB0246887
     RDKit          3D
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.1591    1.0334   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    0.7923   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137   -0.6401   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.6015   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.4756    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -0.3175    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.3366    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.5248    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.4501    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.4442    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.5155    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.2995    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.6380    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.8795    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.9361    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    1.9896   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.8437    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    0.4547   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    1.5596   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    1.1382   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    0.0134   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -0.5269   -3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.5446   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    2.1194   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    0.4558   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.8437   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    1.2910   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.3890   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920   -0.7121   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083   -0.9802   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -2.6462   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.7503   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.5103    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -2.4416    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.6691    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.6432    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.4944    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.6397    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -1.3922   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.3861    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.6680    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.4062    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.1786    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.5150    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.7439    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.7545    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.7366    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0185    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.2508    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.4617   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    1.8097   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    2.4758   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259    2.0007   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    0.8538   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4675   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoate	Generator
5,6-Epoxy-8,11,14-eicosatrienoate	HMDB
5(6)-Oxido-8,11,14-eicosatrienoic acid	HMDB
5(6)-Oxidoeicosatrienoic acid	HMDB
5(6)Epoxyeicosatrienoic acid	HMDB
5,6-EET	HMDB
5,6-Epoxy-8,11,14-eicosatrienoic acid, (2alpha,3alpha(2Z,5Z,8Z))-isomer	HMDB
5,6-Epoxy-8,11,14-eicosatrienoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

Traditional Name

4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)

InChI Key

VBQNSZQZRAGRIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.25	ALOGPS
logP	5.65	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	98.36 m³·mol⁻¹	ChemAxon
Polarizability	38.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	175.974	30932474
DeepCCS	[M-H]-	173.547	30932474
DeepCCS	[M-2H]-	207.372	30932474
DeepCCS	[M+Na]+	183.633	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.9823 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3156.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	592.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	381.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	691.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1178.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	630.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2234.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	716.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1964.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	842.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	527.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	599.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid	CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O	3704.3	Standard polar	33892256
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid	CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O	2262.1	Standard non polar	33892256
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid	CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O	2497.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9680000000-9277cd1ed0489c2f49f1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (TBDMS_1_1) - 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 - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 10V, Positive-QTOF	splash10-0uk9-2229000000-4b640f08d264b586aba6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 20V, Positive-QTOF	splash10-0ff0-9323000000-7bf675ec327ad703f03b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 40V, Positive-QTOF	splash10-05qc-9000000000-a13d0bb6e0fb21746a1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 10V, Negative-QTOF	splash10-014i-0009000000-e9172f49e67d0b8f9e55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 20V, Negative-QTOF	splash10-014i-5009000000-64027d1612271f69287a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 40V, Negative-QTOF	splash10-052f-9210000000-fa7840477fde0f1ed0fc	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

FDB022895

KNApSAcK ID

Not Available

Chemspider ID

1713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1778

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 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid (HMDB0246887)

MOL for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D MOL for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D SDF for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D-SDF for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

PDB for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D PDB for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

SMILES for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

INCHI for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

Structure for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D Structure for HMDB0246887 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra