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Showing metabocard for Decadienyl-l-carnitine (HMDB0250913)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:04:13 UTC
Update Date2021-09-26 23:02:38 UTC
HMDB IDHMDB0250913
Secondary Accession NumbersNone
Metabolite Identification
Common NameDecadienyl-l-carnitine
DescriptionDecadienyl-l-carnitine 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 Decadienyl-l-carnitine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Decadienyl-l-carnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Decadienyl-l-carnitine 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 HMDB0250913 (Decadienyl-l-carnitine)


  Mrv1652309112110042D          

 21 20  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1908    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.5559    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  2  15  -1  17   1
M  END
Download

3D MOL for HMDB0250913 (Decadienyl-l-carnitine)

HMDB0250913
     RDKit          3D
Decadienyl-l-carnitine
 52 51  0  0  0  0  0  0  0  0999 V2000
    3.4072   -3.8105   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.8787   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.8044    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.4093    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.0712    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.4076    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.8083    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.2445    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.3833   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    1.8066   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    2.2551    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    2.9680    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    3.4046   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    3.2110   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.0961   -2.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    4.2053   -2.6263 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.6529    1.2872    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.3303    0.2990 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7766    0.8190   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -0.5512   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.5688    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.8434   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -4.6412   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -3.9482   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -4.8555    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -3.8214    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.9417    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -2.9167   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.2306   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.7169    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.6460    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -1.1958    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5489   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    1.0184    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.7274    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.4970    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.0945   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.8448   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    3.2263    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    3.8158    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    4.2784   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.8651    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    0.7323    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.8670    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.7086   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009    0.2129    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -1.6051   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.2859   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.5843   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -1.2881    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.0821    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.0327    2.2577 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  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
M  CHG  2  16  -1  18   1
M  END
Download

3D SDF for HMDB0250913 (Decadienyl-l-carnitine)


  Mrv1652309112110042D          

 21 20  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1908    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.5559    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  2  15  -1  17   1
M  END
> <DATABASE_ID>
HMDB0250913

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO3/c1-5-6-7-8-9-10-11-12-13-17(21,14-16(19)20)15-18(2,3)4/h10-13,21H,5-9,14-15H2,1-4H3

> <INCHI_KEY>
QOEAXNMFJWVZIG-UHFFFAOYSA-N

> <FORMULA>
C17H31NO3

> <MOLECULAR_WEIGHT>
297.439

> <EXACT_MASS>
297.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.932009069388144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-[(trimethylazaniumyl)methyl]trideca-4,6-dienoate

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.0957935181384129

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.768322509429687

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.426739165745814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.900089680033326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
111.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-[(trimethylammonio)methyl]trideca-4,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250913 (Decadienyl-l-carnitine)

HMDB0250913
     RDKit          3D
Decadienyl-l-carnitine
 52 51  0  0  0  0  0  0  0  0999 V2000
    3.4072   -3.8105   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.8787   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.8044    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.4093    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.0712    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.4076    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.8083    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.2445    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.3833   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    1.8066   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    2.2551    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    2.9680    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    3.4046   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    3.2110   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.0961   -2.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    4.2053   -2.6263 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.6529    1.2872    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.3303    0.2990 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7766    0.8190   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -0.5512   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.5688    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.8434   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -4.6412   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -3.9482   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -4.8555    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -3.8214    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.9417    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -2.9167   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.2306   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.7169    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.6460    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -1.1958    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5489   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    1.0184    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.7274    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.4970    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.0945   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.8448   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    3.2263    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    3.8158    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    4.2784   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.8651    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    0.7323    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.8670    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.7086   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009    0.2129    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -1.6051   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.2859   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.5843   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -1.2881    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.0821    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.0327    2.2577 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  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
M  CHG  2  16  -1  18   1
M  END
Download

PDB for HMDB0250913 (Decadienyl-l-carnitine)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.957   4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.624   4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.290   1.897   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      17.393   2.104   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.623   0.770   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0      15.289   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.957  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.853  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.853   4.771   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   16   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END
Download

3D PDB for HMDB0250913 (Decadienyl-l-carnitine)

COMPND    HMDB0250913
HETATM    1  C1  UNL     1       3.407  -3.810  -1.373  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.023  -3.879  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.039  -2.804   0.236  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.524  -1.409   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.411  -1.071   1.081  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.071   0.408   0.785  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.998   0.808   1.681  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.830   1.244   1.318  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.457   1.383  -0.058  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.656   1.807  -0.544  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.825   2.255   0.198  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.203   2.968   1.315  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.496   3.405  -0.503  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.978   3.211  -1.852  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.882   2.096  -2.419  1.00  0.00           O  
HETATM   16  O3  UNL     1      -3.574   4.205  -2.626  1.00  0.00           O1-
HETATM   17  C14 UNL     1      -2.653   1.287   0.894  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.475   0.330   0.299  1.00  0.00           N1+
HETATM   19  C15 UNL     1      -4.777   0.819  -0.153  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.902  -0.551  -0.660  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.840  -0.569   1.436  1.00  0.00           C  
HETATM   22  H1  UNL     1       2.883  -2.843  -1.535  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.661  -4.641  -1.435  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.131  -3.948  -2.183  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.593  -4.855   0.034  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.244  -3.821   0.764  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.591  -2.942   1.175  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.812  -2.917  -0.582  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.118  -1.231  -0.901  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.363  -0.717   0.332  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.490  -1.646   0.855  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.683  -1.196   2.130  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.916   0.549  -0.282  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.984   1.018   1.042  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.212   0.727   2.763  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.147   1.497   2.138  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.205   1.094  -0.832  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.757   1.845  -1.633  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.956   3.226   1.871  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.295   3.816   0.187  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.772   4.278  -0.558  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.315   1.865   1.617  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.977   0.732   1.618  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.971   1.867   0.182  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.910   0.709  -1.253  1.00  0.00           H  
HETATM   46  H25 UNL     1      -5.601   0.213   0.275  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.846  -1.605  -0.330  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.876  -0.286  -0.981  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.494  -0.584  -1.624  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.620  -1.288   1.105  1.00  0.00           H  
HETATM   51  H30 UNL     1      -2.906  -1.082   1.704  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.236   0.033   2.258  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   13   17
CONECT   12   39
CONECT   13   14   40   41
CONECT   14   15   15   16
CONECT   17   18   42   43
CONECT   18   19   20   21
CONECT   19   44   45   46
CONECT   20   47   48   49
CONECT   21   50   51   52
END
Download

SMILES for HMDB0250913 (Decadienyl-l-carnitine)

CCCCCCC=CC=CC(O)(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0250913 (Decadienyl-l-carnitine)

InChI=1S/C17H31NO3/c1-5-6-7-8-9-10-11-12-13-17(21,14-16(19)20)15-18(2,3)4/h10-13,21H,5-9,14-15H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H31NO3
Average Molecular Weight297.439
Monoisotopic Molecular Weight297.230393862
IUPAC Name3-hydroxy-3-[(trimethylazaniumyl)methyl]trideca-4,6-dienoate
Traditional Name3-hydroxy-3-[(trimethylammonio)methyl]trideca-4,6-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCCC=CC=CC(O)(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C17H31NO3/c1-5-6-7-8-9-10-11-12-13-17(21,14-16(19)20)15-18(2,3)4/h10-13,21H,5-9,14-15H2,1-4H3
InChI KeyQOEAXNMFJWVZIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Amino fatty acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Tetraalkylammonium salt
  • Tertiary alcohol
  • Quaternary ammonium salt
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.85ALOGPS
logP-1.1ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.43ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity111.53 m³·mol⁻¹ChemAxon
Polarizability35.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+174.67130932474
DeepCCS[M-H]-172.31330932474
DeepCCS[M-2H]-205.81830932474
DeepCCS[M+Na]+182.29830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decadienyl-l-carnitineCCCCCCC=CC=CC(O)(CC([O-])=O)C[N+](C)(C)C3009.9Standard polar33892256
Decadienyl-l-carnitineCCCCCCC=CC=CC(O)(CC([O-])=O)C[N+](C)(C)C1874.9Standard non polar33892256
Decadienyl-l-carnitineCCCCCCC=CC=CC(O)(CC([O-])=O)C[N+](C)(C)C2093.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Decadienyl-l-carnitine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9110000000-32a3c42e72a0f46331432021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decadienyl-l-carnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decadienyl-l-carnitine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decadienyl-l-carnitine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132278175
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]