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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:29:38 UTC

Update Date

2021-09-26 23:09:27 UTC

HMDB ID

HMDB0254979

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myristoylcarnitine

Description

O-Tetradecanoylcarnitine, also known as myristoylcarnitine, belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, O-tetradecanoylcarnitine is considered to be a fatty ester lipid molecule. O-Tetradecanoylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Myristoylcarnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Myristoylcarnitine 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


  Mrv1652310061800332D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

HMDB0254979
     RDKit          3D
Myristoylcarnitine
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.2924    1.4838   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    0.2877   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.1739    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    0.9613    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.4351   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.5562   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.1745   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -1.1838    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.9380    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.0570    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8668    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.6029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.6930    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -0.6953    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.6516    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.2548   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    1.2232    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    2.6293   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    3.6618    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    3.7821    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    4.5076   -0.5088 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2225    1.0674   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -0.1628   -0.4828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3428   -0.3787    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -1.3441   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.0590   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    1.4355   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.4973    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    2.4231   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -0.5523   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    0.5591   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894   -0.4713    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.0403   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.8149    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    1.8356    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.9688   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    2.2897   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.2344   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.1668   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.5544   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7184   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.7743    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.9948   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4765    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7075    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.4979    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.2681    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.2156    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.6541    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -3.1949    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -3.3398    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -1.1341   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.3391   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    1.0946    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.6805    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.8655   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    1.9177   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.1139   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -0.3710    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376    0.3474    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -1.3794    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -1.1110   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -1.9468   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -1.9918   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9219   -0.7882   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.9478   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678   -0.1802   -2.3003 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 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
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  CHG  2  21  -1  23   1
M  END


  Mrv1652310061800332D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
HMDB0254979

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3

> <INCHI_KEY>
PSHXNVGSVNEJBD-UHFFFAOYSA-N

> <FORMULA>
C21H41NO4

> <MOLECULAR_WEIGHT>
371.562

> <EXACT_MASS>
371.303558804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.71501477970047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.1444105241949205

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
127.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254979
     RDKit          3D
Myristoylcarnitine
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.2924    1.4838   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    0.2877   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.1739    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    0.9613    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.4351   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.5562   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.1745   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -1.1838    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.9380    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.0570    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8668    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.6029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.6930    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -0.6953    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.6516    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.2548   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    1.2232    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    2.6293   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    3.6618    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    3.7821    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    4.5076   -0.5088 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2225    1.0674   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -0.1628   -0.4828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3428   -0.3787    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -1.3441   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.0590   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    1.4355   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.4973    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    2.4231   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -0.5523   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    0.5591   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894   -0.4713    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.0403   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.8149    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    1.8356    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.9688   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    2.2897   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.2344   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.1668   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.5544   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7184   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.7743    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.9948   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4765    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7075    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.4979    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.2681    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.2156    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.6541    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -3.1949    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -3.3398    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -1.1341   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.3391   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    1.0946    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.6805    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.8655   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    1.9177   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.1139   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -0.3710    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376    0.3474    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -1.3794    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -1.1110   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -1.9468   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -1.9918   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9219   -0.7882   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.9478   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678   -0.1802   -2.3003 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 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
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  CHG  2  21  -1  23   1
M  END

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.532   4.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.992   6.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.072   6.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198  10.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.532  11.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      32.532   6.462   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      32.532  12.622   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.865  10.312   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    1    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   21                                                       
CONECT   17   19   20                                                       
CONECT   18   19   22                                                       
CONECT   19   17   18   26                                                  
CONECT   20   17   23   24                                                  
CONECT   21   16   25   26                                                  
CONECT   22    2    3    4   18                                             
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0254979
HETATM    1  C1  UNL     1       8.292   1.484  -0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.492   0.288  -0.818  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.516  -0.174   0.260  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.556   0.961   0.602  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.746   1.435  -0.530  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.874   0.556  -1.301  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.744  -0.174  -0.687  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.141  -1.184   0.308  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.939  -1.938   0.892  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.974  -1.057   1.594  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.155  -1.867   2.168  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.915  -2.603   1.104  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.483  -1.693   0.089  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.443  -0.695   0.529  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.794  -0.652   1.727  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.034   0.255  -0.291  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.948   1.223   0.068  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.383   2.629  -0.024  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.357   3.662   0.360  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.626   3.782   1.583  1.00  0.00           O  
HETATM   21  O4  UNL     1      -4.998   4.508  -0.509  1.00  0.00           O1-
HETATM   22  C18 UNL     1      -5.223   1.067  -0.669  1.00  0.00           C  
HETATM   23  N1  UNL     1      -5.936  -0.163  -0.483  1.00  0.00           N1+
HETATM   24  C19 UNL     1      -6.343  -0.379   0.892  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.233  -1.344  -0.924  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.213  -0.059  -1.228  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.314   1.436  -0.763  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.397   1.497   0.761  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.846   2.423  -0.705  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.171  -0.552  -1.040  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.902   0.559  -1.696  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.089  -0.471   1.143  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.993  -1.040  -0.140  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.074   0.815   1.573  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.281   1.836   0.846  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.478   1.969  -1.245  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.100   2.290  -0.120  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.470  -0.234  -1.875  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.450   1.167  -2.164  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.991   0.554  -0.264  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.201  -0.718  -1.513  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.704  -0.774   1.128  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.715  -1.995  -0.236  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.429  -2.476   0.055  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.329  -2.707   1.583  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.503  -0.498   2.424  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.608  -0.268   0.903  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.850  -1.216   2.717  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.256  -2.654   2.870  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.750  -3.195   1.574  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.259  -3.340   0.571  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.645  -1.134  -0.427  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.892  -2.339  -0.754  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.160   1.095   1.171  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.565   2.681   0.725  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.035   2.865  -1.049  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.932   1.918  -0.528  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.007   1.114  -1.782  1.00  0.00           H  
HETATM   59  H33 UNL     1      -5.503  -0.371   1.612  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.138   0.347   1.173  1.00  0.00           H  
HETATM   61  H35 UNL     1      -6.819  -1.379   0.965  1.00  0.00           H  
HETATM   62  H36 UNL     1      -4.374  -1.111  -1.591  1.00  0.00           H  
HETATM   63  H37 UNL     1      -4.968  -1.947  -0.050  1.00  0.00           H  
HETATM   64  H38 UNL     1      -5.978  -1.992  -1.487  1.00  0.00           H  
HETATM   65  H39 UNL     1      -7.922  -0.788  -0.773  1.00  0.00           H  
HETATM   66  H40 UNL     1      -7.626   0.948  -1.002  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.068  -0.180  -2.300  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   50   51
CONECT   13   14   52   53
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   22   54
CONECT   18   19   55   56
CONECT   19   20   20   21
CONECT   22   23   57   58
CONECT   23   24   25   26
CONECT   24   59   60   61
CONECT   25   62   63   64
CONECT   26   65   66   67
END

HMDB0254979
     RDKit          3D
Myristoylcarnitine
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.2924    1.4838   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    0.2877   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.1739    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    0.9613    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.4351   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.5562   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.1745   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -1.1838    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.9380    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.0570    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8668    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.6029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.6930    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -0.6953    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.6516    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.2548   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    1.2232    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    2.6293   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    3.6618    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    3.7821    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    4.5076   -0.5088 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2225    1.0674   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -0.1628   -0.4828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3428   -0.3787    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -1.3441   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.0590   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    1.4355   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1708   -0.5523   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    0.5591   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894   -0.4713    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.0403   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.8149    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    1.8356    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.9688   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    2.2897   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.2344   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.1668   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.5544   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7184   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.7743    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.9948   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4765    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7075    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.4979    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.2681    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.2156    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.6541    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -3.1949    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -3.3398    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -1.1341   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.3391   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    1.0946    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.6805    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.8655   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    1.9177   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.1139   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -0.3710    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0678   -0.1802   -2.3003 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
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 19 20  2  0
 19 21  1  0
 17 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
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 10 47  1  0
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 11 49  1  0
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 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  CHG  2  21  -1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoate	ChEBI
Myristoylcarnitine	ChEBI
O-Myristoylcarnitine	ChEBI
Tetradecanoylcarnitine	ChEBI
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoic acid	Generator

Chemical Formula

C₂₁H₄₁NO₄

Average Molecular Weight

371.562

Monoisotopic Molecular Weight

371.303558804

IUPAC Name

3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3

InChI Key

PSHXNVGSVNEJBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

O-acylcarnitine (CHEBI:73061 )

Ontology

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	0.86	ALOGPS
logP	1.14	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	127.87 m³·mol⁻¹	ChemAxon
Polarizability	45.72 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]+	204.1	30932474
DeepCCS	[M-H]-	200.081	30932474
DeepCCS	[M-2H]-	236.624	30932474
DeepCCS	[M+Na]+	212.916	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	202.8	32859911
AllCCS	[M+Na-2H]-	204.2	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myristoylcarnitine	CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2894.1	Standard polar	33892256
Myristoylcarnitine	CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2239.3	Standard non polar	33892256
Myristoylcarnitine	CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2464.3	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 - Myristoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9310000000-cf51419f0033b737fb92	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myristoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

6426854

PDB ID

Not Available

ChEBI ID

73061

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 Myristoylcarnitine (HMDB0254979)

MOL for HMDB0254979 (Myristoylcarnitine)

3D MOL for HMDB0254979 (Myristoylcarnitine)

3D SDF for HMDB0254979 (Myristoylcarnitine)

3D-SDF for HMDB0254979 (Myristoylcarnitine)

PDB for HMDB0254979 (Myristoylcarnitine)

3D PDB for HMDB0254979 (Myristoylcarnitine)

SMILES for HMDB0254979 (Myristoylcarnitine)

INCHI for HMDB0254979 (Myristoylcarnitine)

Structure for HMDB0254979 (Myristoylcarnitine)

3D Structure for HMDB0254979 (Myristoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra