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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:21 UTC

Update Date

2021-09-26 22:52:25 UTC

HMDB ID

HMDB0244591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid

Description

(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5e,8e,11e)-13-[(2s,3s)-3-pentylthiiran-2-yl]trideca-5,8,11-trienoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic 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

HMDB0244592
     RDKit          3D
14,15-Episulfide eicosatrienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    8.0296   -1.9335    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -0.9867    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.1863    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    0.7351    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    1.5473   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    2.4802   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.5612   -2.2066 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    2.0927   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.0118   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.6519   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6097   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.4271   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.5172   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.6390   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -1.6989    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0209   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.2672   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    0.0411    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    0.0662    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.2444    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.2098    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3252   -0.4424    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1073    0.0768    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -1.7707    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940   -2.9915    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.8459    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -0.2997    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.5662    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.8853   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    0.4464    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.4228    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.1381    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    2.0888   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.8192   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.7791    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1873   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.2631   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.0171   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.3521   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.4390   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.3988   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.3457   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.3414    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.4926   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.7627    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.4749    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -2.9935   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -1.6132   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.4337    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694    0.8416   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    1.0266    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -0.6934    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1210    0.5880   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171   -1.1717   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    0.8205    2.7591 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  8  6  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
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 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


  Mrv1652309102123442D          

 23 23  0  0  0  0            999 V2000
  -10.6362   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6362   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9217   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9217   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2072   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2072   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6197   -5.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -7.9697    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244591

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1SC1CC=CCC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2S/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)

> <INCHI_KEY>
FUMNQBDBOXEMAE-UHFFFAOYSA-N

> <FORMULA>
C20H32O2S

> <MOLECULAR_WEIGHT>
336.53

> <EXACT_MASS>
336.212301444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61086156887593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
6.177184655333333

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
104.58829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244592
     RDKit          3D
14,15-Episulfide eicosatrienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    8.0296   -1.9335    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -0.9867    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.1863    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    0.7351    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    1.5473   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    2.4802   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.5612   -2.2066 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    2.0927   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.0118   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.6519   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6097   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.4271   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.5172   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.6390   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -1.6989    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0209   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.2672   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    0.0411    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    0.0662    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.2444    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.2098    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3252   -0.4424    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1073    0.0768    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -1.7707    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940   -2.9915    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.8459    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -0.2997    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.5662    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.8853   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    0.4464    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.4228    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.1381    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    2.0888   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.8192   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.7791    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1873   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.2631   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.0171   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.3521   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.4390   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.3988   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.3457   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.3414    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.4926   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.7627    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.4749    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -2.9935   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -1.6132   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.4337    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694    0.8416   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    1.0266    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -0.6934    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1210    0.5880   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171   -1.1717   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    0.8205    2.7591 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  8  6  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
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 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                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -19.854  -2.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.854  -4.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.520  -5.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.520  -6.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.187  -7.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.187  -8.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.417 -10.257   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0     -17.957 -10.257   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0     -15.083 -11.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.749 -10.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.416 -11.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.082 -10.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.748 -11.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.748 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.415 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.081 -12.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.747 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.414 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.080 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.746 -12.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.413 -13.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.921 -12.567   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.413 -14.877   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    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0244591
HETATM    1  C1  UNL     1       8.996  -0.679  -1.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.825   0.267  -0.802  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.551  -0.451  -1.139  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.349   0.465  -0.954  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.203   0.973   0.440  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.021  -0.087   1.469  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.866   0.498   3.196  1.00  0.00           S  
HETATM    8  C7  UNL     1       3.733  -0.414   2.131  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.430   0.250   1.856  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.918   0.139   0.484  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.776  -0.423   0.111  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.221  -1.056   0.983  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.506  -0.312   0.809  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.612  -0.875   0.380  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.837  -0.072   0.236  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.362  -0.043  -1.142  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.541  -0.455  -1.553  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.615  -1.045  -0.726  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.892  -0.271  -0.745  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.765   1.134  -0.245  1.00  0.00           C  
HETATM   21  C20 UNL     1      -9.108   1.770  -0.324  1.00  0.00           C  
HETATM   22  O1  UNL     1      -9.283   2.981   0.045  1.00  0.00           O  
HETATM   23  O2  UNL     1     -10.218   1.088  -0.795  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.685  -1.425  -1.756  1.00  0.00           H  
HETATM   25  H2  UNL     1       9.876  -0.100  -1.383  1.00  0.00           H  
HETATM   26  H3  UNL     1       9.268  -1.170  -0.059  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.845   0.563   0.265  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.991   1.135  -1.471  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.389  -1.351  -0.516  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.567  -0.820  -2.189  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.542   1.346  -1.636  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.494  -0.076  -1.356  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.402   1.748   0.459  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.139   1.565   0.666  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.755  -0.944   1.366  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.621  -1.496   2.464  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.693  -0.097   2.637  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.543   1.354   2.117  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.519   0.565  -0.312  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.521  -0.431  -0.969  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.042  -1.007   2.045  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.383  -2.127   0.726  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.473   0.745   1.062  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.614  -1.916   0.138  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.599  -0.523   0.902  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.689   0.969   0.643  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.678   0.371  -1.884  1.00  0.00           H  
HETATM   48  H25 UNL     1      -5.743  -0.345  -2.639  1.00  0.00           H  
HETATM   49  H26 UNL     1      -6.322  -1.323   0.297  1.00  0.00           H  
HETATM   50  H27 UNL     1      -6.854  -2.037  -1.220  1.00  0.00           H  
HETATM   51  H28 UNL     1      -8.352  -0.239  -1.745  1.00  0.00           H  
HETATM   52  H29 UNL     1      -8.613  -0.797  -0.084  1.00  0.00           H  
HETATM   53  H30 UNL     1      -7.444   1.200   0.813  1.00  0.00           H  
HETATM   54  H31 UNL     1      -7.104   1.726  -0.920  1.00  0.00           H  
HETATM   55  H32 UNL     1     -10.727   1.552  -1.561  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    8   35
CONECT    7    8
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   45   46
CONECT   16   17   17   47
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

HMDB0244592
     RDKit          3D
14,15-Episulfide eicosatrienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
    8.0296   -1.9335    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -0.9867    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.1863    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    0.7351    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    1.5473   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    2.4802   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.5612   -2.2066 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    2.0927   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    2.0118   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.6519   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.6097   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.4271   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.5172   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.6390   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -1.6989    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0209   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.2672   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    0.0411    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    0.0662    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.2444    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2123   -0.2098    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3252   -0.4424    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1073    0.0768    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -1.7707    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940   -2.9915    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.8459    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -0.2997    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.5662    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.8853   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    0.4464    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.4228    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.1381    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    2.0888   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.8192   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.7791    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1873   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.2631   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.0171   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.3521   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.4390   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.3988   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.3457   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.3414    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.4926   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.7627    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.4749    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -2.9935   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -1.6132   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.4337    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694    0.8416   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    1.0266    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -0.6934    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1210    0.5880   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171   -1.1717   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    0.8205    2.7591 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  8  6  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
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 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
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoate	Generator

Chemical Formula

C₂₀H₃₂O₂S

Average Molecular Weight

336.53

Monoisotopic Molecular Weight

336.212301444

IUPAC Name

13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

Traditional Name

13-(3-pentylthiiran-2-yl)trideca-5,8,11-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1SC1CC=CCC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O2S/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)

InChI Key

FUMNQBDBOXEMAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thiirane
Thioether
Dialkylthioether
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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)

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	6.88	ALOGPS
logP	6.18	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	40.61 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]+	178.946	30932474
DeepCCS	[M-H]-	176.521	30932474
DeepCCS	[M-2H]-	210.43	30932474
DeepCCS	[M+Na]+	186.67	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C	2632.3	Semi standard non polar	33892256
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C	2575.2	Standard non polar	33892256
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C	3110.0	Standard polar	33892256
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TBDMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	2896.2	Semi standard non polar	33892256
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TBDMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	2783.1	Standard non polar	33892256
(5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid,1TBDMS,isomer #1	CCCCCC1SC1CC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3144.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xu-5290000000-c94b97a1729963e881fd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 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 - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 10V, Positive-QTOF	splash10-0fri-1129000000-266f4841925741f9902d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 20V, Positive-QTOF	splash10-0uy0-6459000000-6e495f745c458a392ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 40V, Positive-QTOF	splash10-05po-9200000000-42c556f0e4af5e461a56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 10V, Negative-QTOF	splash10-000i-0009000000-0439bfbc9778cc2e5e72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 20V, Negative-QTOF	splash10-00kr-1219000000-99279468f56ba1a1d010	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid 40V, Negative-QTOF	splash10-05fu-9220000000-63ea7306a877f822749c	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78409872

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 (5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid (HMDB0244591)

MOL for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

3D MOL for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

3D SDF for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

3D-SDF for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

PDB for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

3D PDB for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

SMILES for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

INCHI for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

Structure for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

3D Structure for HMDB0244591 ((5E,8E,11E)-13-[(2S,3S)-3-Pentylthiiran-2-yl]trideca-5,8,11-trienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra