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Showing metabocard for Tetradecenoylcarnitine (HMDB0258884)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:40:52 UTC
Update Date2021-09-26 23:16:06 UTC
HMDB IDHMDB0258884
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetradecenoylcarnitine
Description3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-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]heptadec-5-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetradecenoylcarnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetradecenoylcarnitine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258884 (Tetradecenoylcarnitine)


  Mrv1652309112122412D          

 26 25  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6342    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7612    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842    4.0954    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2  20  -1  22   1
M  END
Download

3D MOL for HMDB0258884 (Tetradecenoylcarnitine)

HMDB0258884
     RDKit          3D
Tetradecenoylcarnitine
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.0122    1.0686   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -0.1821   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.8049   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    0.1915   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -0.2835    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.5951    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0708    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.0558    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    1.1958    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.9045    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    0.3475    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.0481    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.3044    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.0945   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    0.4199   -1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.4460   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.8430    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -1.6045   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.6465   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.4950   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -3.7762   -1.6919 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8998    0.6819   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    0.5346    0.0024 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7603    1.6143    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.8212   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -0.6865    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    1.9140   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.9255   -2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    1.2728   -3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    0.0545   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -0.9650   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.6958   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -1.1344   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    0.3619    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    1.1718   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.5852    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -1.1772    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    0.2951   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.4205   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.9571    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.3873    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.5248    3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.1575    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.8572    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.7186    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.8693    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.2256    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    1.1103    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.5751    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.3680    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.7429   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.1087    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -1.2298   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -2.1211   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.5499    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    1.0123   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    1.3773    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    2.5863    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604    1.5956    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278    1.5651   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023   -0.1399   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0055    1.1098   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.2955    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -0.4267    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.2682   -0.3587 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  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  CHG  2  21  -1  23   1
M  END
Download

3D SDF for HMDB0258884 (Tetradecenoylcarnitine)


  Mrv1652309112122412D          

 26 25  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6342    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7612    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842    4.0954    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2  20  -1  22   1
M  END
> <DATABASE_ID>
HMDB0258884

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3

> <INCHI_KEY>
JPZLYVBUZGYFKZ-UHFFFAOYSA-N

> <FORMULA>
C21H39NO4

> <MOLECULAR_WEIGHT>
369.546

> <EXACT_MASS>
369.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57653355154363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
0.7368645835282535

> <ALOGPS_LOGS>
-7.10

> <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>
129.492

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258884 (Tetradecenoylcarnitine)

HMDB0258884
     RDKit          3D
Tetradecenoylcarnitine
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.0122    1.0686   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033   -0.1821   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.8049   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    0.1915   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -0.2835    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.5951    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0708    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.0558    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    1.1958    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.9045    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    0.3475    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.0481    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.3044    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.0945   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    0.4199   -1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.4460   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.8430    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -1.6045   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.6465   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.4950   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -3.7762   -1.6919 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8998    0.6819   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    0.5346    0.0024 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7603    1.6143    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.8212   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -0.6865    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    1.9140   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.9255   -2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    1.2728   -3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    0.0545   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -0.9650   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.6958   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -1.1344   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    0.3619    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    1.1718   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.5852    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -1.1772    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    0.2951   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.4205   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.9571    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.3873    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.5248    3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.1575    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.8572    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.7186    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.8693    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.2256    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    1.1103    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.5751    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.3680    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.7429   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.1087    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -1.2298   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -2.1211   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.5499    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    1.0123   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    1.3773    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    2.5863    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604    1.5956    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278    1.5651   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023   -0.1399   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0055    1.1098   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.2955    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -0.4267    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.2682   -0.3587 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  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  CHG  2  21  -1  23   1
M  END
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PDB for HMDB0258884 (Tetradecenoylcarnitine)

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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.910   9.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.577   9.955   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.243   9.185   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.577  11.495   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      25.450   7.645   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      26.220   8.978   0.000  0.00  0.00           N+1
HETATM   23  C   UNK     0      27.554   8.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887   9.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.990  10.312   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.370   7.645   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   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   26                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
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3D PDB for HMDB0258884 (Tetradecenoylcarnitine)

COMPND    HMDB0258884
HETATM    1  C1  UNL     1       7.012   1.069  -2.696  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.603  -0.182  -2.121  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.638  -0.805  -1.119  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.399   0.191  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.456  -0.283   1.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.127  -0.595   0.410  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.163  -1.071   1.460  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.919  -0.056   2.543  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.363   1.196   1.950  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.066   0.904   1.238  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.087   0.348   2.209  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.259   0.048   1.595  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.430   0.304   0.329  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.616   0.095  -0.429  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.578   0.420  -1.686  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.931  -0.446  -0.025  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.902  -0.843   1.274  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.186  -1.604  -1.000  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.136  -2.646  -0.911  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.206  -2.495  -0.089  1.00  0.00           O  
HETATM   21  O4  UNL     1      -3.133  -3.776  -1.692  1.00  0.00           O1-
HETATM   22  C18 UNL     1      -4.900   0.682  -0.282  1.00  0.00           C  
HETATM   23  N1  UNL     1      -6.252   0.535   0.002  1.00  0.00           N1+
HETATM   24  C19 UNL     1      -6.760   1.614   0.889  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.974   0.821  -1.266  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.789  -0.687   0.470  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.183   1.914  -1.997  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.927   0.925  -2.862  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.518   1.273  -3.672  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.536   0.054  -1.556  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.784  -0.965  -2.888  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.117  -1.696  -0.663  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.737  -1.134  -1.655  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.387   0.362   0.473  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.046   1.172  -0.404  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.331   0.585   1.743  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.846  -1.177   1.569  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.790   0.295  -0.132  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.232  -1.420  -0.320  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.657  -1.957   1.942  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.209  -1.387   1.043  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.275  -0.525   3.312  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.880   0.157   3.109  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.082   1.857   2.823  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.081   1.719   1.286  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.729   1.869   0.788  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.242   0.226   0.354  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.040   1.110   3.018  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.397  -0.575   2.698  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.010  -0.368   2.244  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.561   0.743  -0.250  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.289  -0.109   1.822  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.153  -1.230  -2.050  1.00  0.00           H  
HETATM   54  H28 UNL     1      -5.135  -2.121  -0.783  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.498   1.550   0.329  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.675   1.012  -1.342  1.00  0.00           H  
HETATM   57  H31 UNL     1      -6.562   1.377   1.941  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.393   2.586   0.550  1.00  0.00           H  
HETATM   59  H33 UNL     1      -7.860   1.596   0.745  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.428   1.565  -1.852  1.00  0.00           H  
HETATM   61  H35 UNL     1      -7.002  -0.140  -1.816  1.00  0.00           H  
HETATM   62  H36 UNL     1      -8.006   1.110  -1.012  1.00  0.00           H  
HETATM   63  H37 UNL     1      -6.188  -1.296   1.142  1.00  0.00           H  
HETATM   64  H38 UNL     1      -7.704  -0.427   1.109  1.00  0.00           H  
HETATM   65  H39 UNL     1      -7.265  -1.268  -0.359  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   50
CONECT   13   14   51
CONECT   14   15   15   16
CONECT   16   17   18   22
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   22   23   55   56
CONECT   23   24   25   26
CONECT   24   57   58   59
CONECT   25   60   61   62
CONECT   26   63   64   65
END
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SMILES for HMDB0258884 (Tetradecenoylcarnitine)

CCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0258884 (Tetradecenoylcarnitine)

InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoic acidGenerator
Chemical FormulaC21H39NO4
Average Molecular Weight369.546
Monoisotopic Molecular Weight369.28790874
IUPAC Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
Traditional Name3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]heptadec-5-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3
InChI KeyJPZLYVBUZGYFKZ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.51ALOGPS
logP0.74ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity129.49 m³·mol⁻¹ChemAxon
Polarizability44.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+210.43330932474
DeepCCS[M-H]-206.41330932474
DeepCCS[M-2H]-242.95730932474
DeepCCS[M+Na]+219.24830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TetradecenoylcarnitineCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C3294.9Standard polar33892256
TetradecenoylcarnitineCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C2349.4Standard non polar33892256
TetradecenoylcarnitineCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C2557.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9310000000-86e8b3cfd00b71393a1a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecenoylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecenoylcarnitine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecenoylcarnitine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67174380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129631631
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]