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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:20:05 UTC

Update Date

2021-09-26 23:06:09 UTC

HMDB ID

HMDB0253127

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexadecenoylcarnitine

Description

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


  Mrv1652309112113202D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    6.8724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3006    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    4.8099    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  2  22  -1  24   1
M  END

HMDB0253127
     RDKit          3D
Hexadecenoylcarnitine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.3745    1.0955    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016    1.7562    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.7492    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.3943    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -0.5920    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.0258    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.1127   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.5890   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.5918   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.9719   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -0.8217    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.1143   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9862   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.2630   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -0.0805   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.5487   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.2049    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -0.2476   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.4688   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -1.6052   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258   -1.7078   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3177   -2.1075    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5221   -1.3796   -1.8359 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7854    0.5393    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.2522    0.8551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7016    1.7829   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    2.4821    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.6399    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    1.2101    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    1.5681    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0085    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    1.9322   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312    2.6663    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436   -0.1274   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.2326   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.3423    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0979    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.8752    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -1.5408    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.8672    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.1655   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -2.0145   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.2251    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.3169   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.2842   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.0786   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -2.4893   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.3833    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.8360   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.1091    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.2231    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.7516   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.2952   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.8552   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.3917   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.1665   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.5128   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -0.2174   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.1364   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -2.3056    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.2821    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.1372    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    1.0625   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    2.2573   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    2.6398    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    2.1076    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    2.8540    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167    3.1952    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -0.2483    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463    1.3554    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8580    0.3812    1.2779 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  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
M  CHG  2  23  -1  25   1
M  END


  Mrv1652309112113202D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    6.8724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3006    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    4.8099    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  2  22  -1  24   1
M  END
> <DATABASE_ID>
HMDB0253127

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)23(28,19-22(26)27)20-24(2,3)4/h17-18,28H,5-16,19-20H2,1-4H3

> <INCHI_KEY>
VKPPMILECUJRQG-UHFFFAOYSA-N

> <FORMULA>
C23H43NO4

> <MOLECULAR_WEIGHT>
397.6

> <EXACT_MASS>
397.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.86305119163755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
1.626001913528254

> <ALOGPS_LOGS>
-7.52

> <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>
138.69399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253127
     RDKit          3D
Hexadecenoylcarnitine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.3745    1.0955    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016    1.7562    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.7492    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.3943    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -0.5920    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.0258    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.1127   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.5890   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.5918   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.9719   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -0.8217    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.1143   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9862   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.2630   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -0.0805   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.5487   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.2049    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -0.2476   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.4688   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -1.6052   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258   -1.7078   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3177   -2.1075    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5221   -1.3796   -1.8359 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7854    0.5393    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.2522    0.8551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7016    1.7829   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    2.4821    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.6399    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    1.2101    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    1.5681    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0085    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    1.9322   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312    2.6663    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436   -0.1274   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.2326   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.3423    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0979    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.8752    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -1.5408    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.8672    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.1655   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -2.0145   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.2251    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.3169   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.2842   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.0786   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -2.4893   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.3833    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.8360   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.1091    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.2231    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.7516   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.2952   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.8552   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.3917   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.1665   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.5128   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -0.2174   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.1364   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -2.3056    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.2821    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.1372    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    1.0625   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    2.2573   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    2.6398    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    2.1076    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    2.8540    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167    3.1952    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -0.2483    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463    1.3554    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8580    0.3812    1.2779 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  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
M  CHG  2  23  -1  25   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.222   6.668   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.888   8.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.888  10.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.554  11.288   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.220  10.518   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.554  12.828   0.000  0.00  0.00           O-1
HETATM   23  C   UNK     0      30.428   8.978   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      31.198  10.312   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0      32.532   9.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.864  11.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.968  11.646   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.348   8.978   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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   28                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   18                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0253127
HETATM    1  C1  UNL     1      10.374   1.095   1.607  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.502   1.756   0.560  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.397   0.749   0.192  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.581   0.394   1.390  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.519  -0.592   1.051  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.582  -0.026   0.013  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.538  -1.113  -0.240  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.576  -0.589  -1.266  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.496  -1.592  -1.605  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.683  -1.972  -0.393  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.983  -0.822   0.246  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.005  -0.114  -0.636  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.109  -0.986  -1.137  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.060  -0.263  -2.004  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.338  -0.081  -1.833  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.135  -0.549  -0.740  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.757  -1.205   0.233  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.661  -0.248  -0.683  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.863   0.469  -1.857  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.259  -1.605  -0.760  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.726  -1.708  -0.743  1.00  0.00           C  
HETATM   22  O3  UNL     1      -8.318  -2.108   0.289  1.00  0.00           O  
HETATM   23  O4  UNL     1      -8.522  -1.380  -1.836  1.00  0.00           O1-
HETATM   24  C20 UNL     1      -5.785   0.539   0.551  1.00  0.00           C  
HETATM   25  N1  UNL     1      -6.960   1.252   0.855  1.00  0.00           N1+
HETATM   26  C21 UNL     1      -7.702   1.783  -0.274  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.500   2.482   1.570  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.889   0.640   1.757  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.920   1.210   2.601  1.00  0.00           H  
HETATM   30  H2  UNL     1      11.374   1.568   1.578  1.00  0.00           H  
HETATM   31  H3  UNL     1      10.518   0.008   1.390  1.00  0.00           H  
HETATM   32  H4  UNL     1      10.069   1.932  -0.375  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.031   2.666   0.938  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.844  -0.127  -0.272  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.732   1.233  -0.580  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.065   1.342   1.724  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.199   0.098   2.262  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.976  -0.875   1.983  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.974  -1.541   0.652  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.053   0.867   0.361  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.088   0.165  -0.941  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.058  -2.014  -0.567  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.005  -1.225   0.745  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.073   0.317  -0.868  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.084  -0.284  -2.205  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.852  -1.079  -2.380  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.976  -2.489  -2.019  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.397  -2.383   0.361  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.009  -2.836  -0.600  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.749  -0.109   0.611  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.482  -1.223   1.169  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.394   0.752  -0.073  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.536   0.295  -1.519  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.756  -1.855  -1.722  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.626  -1.392  -0.264  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.562   0.167  -2.919  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.818   0.513  -2.657  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.880  -0.217  -2.589  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.953  -2.136  -1.722  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.801  -2.306   0.017  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.916   1.282   0.545  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.564  -0.137   1.417  1.00  0.00           H  
HETATM   63  H35 UNL     1      -8.441   1.062  -0.612  1.00  0.00           H  
HETATM   64  H36 UNL     1      -7.079   2.257  -1.040  1.00  0.00           H  
HETATM   65  H37 UNL     1      -8.313   2.640   0.157  1.00  0.00           H  
HETATM   66  H38 UNL     1      -6.270   2.108   2.596  1.00  0.00           H  
HETATM   67  H39 UNL     1      -5.571   2.854   1.140  1.00  0.00           H  
HETATM   68  H40 UNL     1      -7.317   3.195   1.671  1.00  0.00           H  
HETATM   69  H41 UNL     1      -7.450  -0.248   2.278  1.00  0.00           H  
HETATM   70  H42 UNL     1      -8.146   1.355   2.558  1.00  0.00           H  
HETATM   71  H43 UNL     1      -8.858   0.381   1.278  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   18
CONECT   18   19   20   24
CONECT   19   58
CONECT   20   21   59   60
CONECT   21   22   22   23
CONECT   24   25   61   62
CONECT   25   26   27   28
CONECT   26   63   64   65
CONECT   27   66   67   68
CONECT   28   69   70   71
END

HMDB0253127
     RDKit          3D
Hexadecenoylcarnitine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.3745    1.0955    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016    1.7562    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.7492    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.3943    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -0.5920    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.0258    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.1127   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.5890   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.5918   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.9719   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -0.8217    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.1143   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.9862   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.2630   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -0.0805   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.5487   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.2049    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -0.2476   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.4688   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -1.6052   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258   -1.7078   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3177   -2.1075    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5221   -1.3796   -1.8359 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7854    0.5393    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.2522    0.8551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7016    1.7829   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    2.4821    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.6399    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    1.2101    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    1.5681    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0085    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    1.9322   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312    2.6663    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436   -0.1274   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.2326   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.3423    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0979    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.8752    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -1.5408    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.8672    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.1655   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -2.0145   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.2251    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.3169   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.2842   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.0786   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -2.4893   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.3833    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.8360   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.1091    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.2231    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.7516   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.2952   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.8552   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.3917   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.1665   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.5128   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -0.2174   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.1364   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -2.3056    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.2821    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.1372    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    1.0625   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    2.2573   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    2.6398    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    2.1076    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    2.8540    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167    3.1952    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -0.2483    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463    1.3554    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8580    0.3812    1.2779 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  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
M  CHG  2  23  -1  25   1
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₄₃NO₄

Average Molecular Weight

397.6

Monoisotopic Molecular Weight

397.319208869

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)23(28,19-22(26)27)20-24(2,3)4/h17-18,28H,5-16,19-20H2,1-4H3

InChI Key

VKPPMILECUJRQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	1.63	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	138.69 m³·mol⁻¹	ChemAxon
Polarizability	48.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.434	30932474
DeepCCS	[M-H]-	208.415	30932474
DeepCCS	[M-2H]-	244.958	30932474
DeepCCS	[M+Na]+	221.249	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexadecenoylcarnitine	CCCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	3435.5	Standard polar	33892256
Hexadecenoylcarnitine	CCCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	2547.4	Standard non polar	33892256
Hexadecenoylcarnitine	CCCCCCCCCCCCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C	2764.7	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 - Hexadecenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9310000000-dbb7ef29bb6f3885b68e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecenoylcarnitine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecenoylcarnitine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

67171980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129691705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hexadecenoylcarnitine (HMDB0253127)

MOL for HMDB0253127 (Hexadecenoylcarnitine)

3D MOL for HMDB0253127 (Hexadecenoylcarnitine)

3D SDF for HMDB0253127 (Hexadecenoylcarnitine)

3D-SDF for HMDB0253127 (Hexadecenoylcarnitine)

PDB for HMDB0253127 (Hexadecenoylcarnitine)

3D PDB for HMDB0253127 (Hexadecenoylcarnitine)

SMILES for HMDB0253127 (Hexadecenoylcarnitine)

INCHI for HMDB0253127 (Hexadecenoylcarnitine)

Structure for HMDB0253127 (Hexadecenoylcarnitine)

3D Structure for HMDB0253127 (Hexadecenoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra