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Showing metabocard for Myristoylcarnitine (HMDB0254979)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:29:38 UTC
Update Date2021-09-26 23:09:27 UTC
HMDB IDHMDB0254979
Secondary Accession NumbersNone
Metabolite Identification
Common NameMyristoylcarnitine
DescriptionMyristoylcarnitine 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, myristoylcarnitine is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Myristoylcarnitine. 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254979 (Myristoylcarnitine)

  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
Download

3D MOL for HMDB0254979 (Myristoylcarnitine)

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
Download

3D SDF for HMDB0254979 (Myristoylcarnitine)

  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

$$$$
Download

3D-SDF for HMDB0254979 (Myristoylcarnitine)

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
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PDB for HMDB0254979 (Myristoylcarnitine)

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
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3D PDB for HMDB0254979 (Myristoylcarnitine)

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
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SMILES for HMDB0254979 (Myristoylcarnitine)

CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0254979 (Myristoylcarnitine)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoateChEBI
O-MyristoylcarnitineChEBI
TetradecanoylcarnitineChEBI
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoic acidGenerator
MyristoylcarnitineChEBI
Chemical FormulaC21H41NO4
Average Molecular Weight371.562
Monoisotopic Molecular Weight371.303558804
IUPAC Name3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Name3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate
CAS Registry NumberNot 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 KeyPSHXNVGSVNEJBD-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Myristoylcarnitine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9310000000-cf51419f0033b737fb922021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myristoylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID4932274
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6426854
PDB IDNot Available
ChEBI ID73061
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 ]