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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:59 UTC

Update Date

2022-09-22 17:45:20 UTC

HMDB ID

HMDB0251567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecenoylcarnitine

Description

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadec-5-enoate 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 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadec-5-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dodecenoylcarnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dodecenoylcarnitine 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

HMDB0251567
     RDKit          3D
Dodecenoylcarnitine
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.4351   -3.1113   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -1.7716   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.6786   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.7014    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2889    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.4127    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.8649   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.9558   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.9191   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.9034   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.5704    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.5580   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.8737   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1825    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.8191    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    2.3787    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0088   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    4.1125   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    2.5749   -1.5777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8759    0.0271    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.1617   -0.1499 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3351   -1.1738   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -1.5502    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.2498   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   -3.3543    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -3.9302   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.1218   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.4476   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -1.7653   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.1327   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    0.2627   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561   -0.6256    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -1.7551    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.1619    2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    1.3128    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.0175    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6130    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.9336   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.2737   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.1652   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.0770   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    1.7389    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.9536   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    2.1695   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.2939    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.5965    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    2.1390    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    3.1795    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.1842    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565    0.3435   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.8138   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6792   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -2.2456   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.6538    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -1.4799    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -1.0871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -3.1315   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -2.5632    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -1.9330   -0.9232 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  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
M  CHG  2  19  -1  21   1
M  END


  Mrv1652309112110562D          

 24 23  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    5.4434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9677    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    3.3809    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
  8  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
HMDB0251567

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-17(21)19(24,15-18(22)23)16-20(2,3)4/h13-14,24H,5-12,15-16H2,1-4H3

> <INCHI_KEY>
VFYGOZNDDVMNNT-UHFFFAOYSA-N

> <FORMULA>
C19H35NO4

> <MOLECULAR_WEIGHT>
341.492

> <EXACT_MASS>
341.256608611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27286734781312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadec-5-enoate

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.15227274647174494

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.448336533803696

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232967957126457

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476832837381809

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
120.28999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadec-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251567
     RDKit          3D
Dodecenoylcarnitine
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.4351   -3.1113   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -1.7716   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.6786   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.7014    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2889    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.4127    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.8649   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.9558   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.9191   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.9034   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.5704    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.5580   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.8737   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1825    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.8191    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    2.3787    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0088   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    4.1125   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    2.5749   -1.5777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8759    0.0271    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.1617   -0.1499 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3351   -1.1738   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -1.5502    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.2498   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   -3.3543    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -3.9302   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.1218   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.4476   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -1.7653   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.1327   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    0.2627   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561   -0.6256    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -1.7551    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.1619    2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    1.3128    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.0175    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6130    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.9336   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.2737   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.1652   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.0770   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    1.7389    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.9536   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    2.1695   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.2939    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.5965    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    2.1390    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    3.1795    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.1842    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565    0.3435   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.8138   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6792   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -2.2456   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.6538    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -1.4799    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -1.0871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -3.1315   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -2.5632    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -1.9330   -0.9232 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  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
M  CHG  2  19  -1  21   1
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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.267   4.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.933   7.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.599   8.621   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.266   7.851   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.599  10.161   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0      20.473   6.311   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      21.243   7.645   0.000  0.00  0.00           N+1
HETATM   21  C   UNK     0      22.577   6.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.909   8.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.013   8.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.393   6.311   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0251567
HETATM    1  C1  UNL     1       6.435  -3.111  -0.351  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.969  -1.772  -0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.862  -0.679  -0.563  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.500  -0.701   0.861  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.553   0.289   1.376  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.177   0.413   0.859  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.037   0.865  -0.534  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.549   0.956  -0.913  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.773   1.919  -0.092  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.629   1.903  -0.592  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.611   1.570   0.203  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.978   1.558  -0.295  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.169   1.874  -1.495  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.098   1.183   0.601  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.551   0.819   1.860  1.00  0.00           O  
HETATM   16  C14 UNL     1      -4.952   2.379   0.869  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.592   3.009  -0.268  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.199   4.112  -0.042  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.638   2.575  -1.578  1.00  0.00           O1-
HETATM   20  C16 UNL     1      -4.876   0.027   0.049  1.00  0.00           C  
HETATM   21  N1  UNL     1      -4.113  -1.162  -0.150  1.00  0.00           N1+
HETATM   22  C17 UNL     1      -3.335  -1.174  -1.356  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.328  -1.550   1.022  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.100  -2.250  -0.306  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.675  -3.354   0.694  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.808  -3.930  -1.024  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.324  -3.122  -0.468  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.860  -1.448  -0.187  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.216  -1.765  -1.826  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.037  -1.133  -1.168  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.213   0.263  -0.946  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.456  -0.626   1.469  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.124  -1.755   1.129  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.479   0.162   2.525  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.089   1.313   1.312  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.530   1.018   1.574  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.665  -0.613   0.922  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.409   1.934  -0.635  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.489   0.274  -1.312  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.482   1.165  -1.995  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.133  -0.077  -0.780  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.819   1.739   0.991  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.195   2.954  -0.266  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.811   2.169  -1.609  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.456   1.294   1.247  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.303   1.597   2.389  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.765   2.139   1.616  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.357   3.180   1.399  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.715  -0.184   0.747  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.256   0.343  -0.952  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.313  -0.814  -1.272  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.945  -0.679  -2.143  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.246  -2.246  -1.706  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.132  -2.654   0.874  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.947  -1.480   1.916  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.344  -1.087   1.071  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.646  -3.131  -0.791  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.500  -2.563   0.671  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.952  -1.933  -0.923  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   11   44
CONECT   11   12   45
CONECT   12   13   13   14
CONECT   14   15   16   20
CONECT   15   46
CONECT   16   17   47   48
CONECT   17   18   18   19
CONECT   20   21   49   50
CONECT   21   22   23   24
CONECT   22   51   52   53
CONECT   23   54   55   56
CONECT   24   57   58   59
END

HMDB0251567
     RDKit          3D
Dodecenoylcarnitine
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.4351   -3.1113   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -1.7716   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.6786   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.7014    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2889    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.4127    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.8649   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.9558   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.9191   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.9034   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.5704    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.5580   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.8737   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1825    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.8191    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    2.3787    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0088   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    4.1125   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    2.5749   -1.5777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8759    0.0271    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.1617   -0.1499 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3351   -1.1738   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -1.5502    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.2498   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   -3.3543    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -3.9302   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.1218   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.4476   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -1.7653   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.1327   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    0.2627   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561   -0.6256    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -1.7551    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.1619    2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    1.3128    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.0175    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6130    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.9336   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.2737   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.1652   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.0770   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    1.7389    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.9536   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    2.1695   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.2939    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.5965    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    2.1390    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    3.1795    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.1842    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565    0.3435   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.8138   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6792   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -2.2456   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.6538    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -1.4799    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -1.0871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -3.1315   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -2.5632    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -1.9330   -0.9232 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  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
M  CHG  2  19  -1  21   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadec-5-enoic acid	Generator

Chemical Formula

C₁₉H₃₅NO₄

Average Molecular Weight

341.492

Monoisotopic Molecular Weight

341.256608611

IUPAC Name

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadec-5-enoate

Traditional Name

3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadec-5-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-17(21)19(24,15-18(22)23)16-20(2,3)4/h13-14,24H,5-12,15-16H2,1-4H3

InChI Key

VFYGOZNDDVMNNT-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
Gamma-keto acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Keto fatty acid
Unsaturated fatty acid
Beta-aminoketone
Acyloin
Keto acid
Tetraalkylammonium salt
Alpha,beta-unsaturated ketone
Tertiary alcohol
Quaternary ammonium salt
Alpha-hydroxy ketone
Acryloyl-group
Enone
Ketone
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organic salt
Organic oxide
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)

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	-1	ALOGPS
logP	-0.15	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.29 m³·mol⁻¹	ChemAxon
Polarizability	40.27 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]+	199.564	30932474
DeepCCS	[M-H]-	195.545	30932474
DeepCCS	[M-2H]-	232.088	30932474
DeepCCS	[M+Na]+	208.379	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecenoylcarnitine	CCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	3161.6	Standard polar	33892256
Dodecenoylcarnitine	CCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	2147.9	Standard non polar	33892256
Dodecenoylcarnitine	CCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	2353.2	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 - Dodecenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9300000000-5ec60b3aca8657ce782e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecenoylcarnitine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecenoylcarnitine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

67172144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129664620

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 Dodecenoylcarnitine (HMDB0251567)

MOL for HMDB0251567 (Dodecenoylcarnitine)

3D MOL for HMDB0251567 (Dodecenoylcarnitine)

3D SDF for HMDB0251567 (Dodecenoylcarnitine)

3D-SDF for HMDB0251567 (Dodecenoylcarnitine)

PDB for HMDB0251567 (Dodecenoylcarnitine)

3D PDB for HMDB0251567 (Dodecenoylcarnitine)

SMILES for HMDB0251567 (Dodecenoylcarnitine)

INCHI for HMDB0251567 (Dodecenoylcarnitine)

Structure for HMDB0251567 (Dodecenoylcarnitine)

3D Structure for HMDB0251567 (Dodecenoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra