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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2010-02-22 10:31:35 UTC

Update Date

2025-05-29 22:15:44 UTC

HMDB ID

HMDB0013327

Secondary Accession Numbers

HMDB13327

Metabolite Identification

Common Name

Dodecanedioylcarnitine

Description

Dodecanedioylcarnitine belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Dodecanedioylcarnitine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dodecanedioylcarnitine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dodecanedioylcarnitine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652301312018062D          

 26 25  0  0  0  0            999 V2000
   12.5495   -5.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2640   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -5.4368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5495   -6.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -4.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074   -5.8494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1193   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -7.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  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  2  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  2   3   1  17  -1
M  END

HMDB0013327
     RDKit          3D
Dodecanedioylcarnitine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -4.8403    1.3512    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.7142   -0.3524 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6265    1.6683   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.5317   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.5594   -0.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1183   -1.3423    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -1.7126    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -2.5671    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -2.9800   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059   -2.9327    0.1578 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3778   -0.3787   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.8643   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.4839   -2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7645   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.6026   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.5559   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.0700    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8821    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.4048    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.2159    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.7916    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -0.9877   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    0.2970   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    0.1196   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.1298   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909   -1.0870   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    0.8382    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.4012    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    1.5112    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.2114   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.3071   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    2.3894   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.4238   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    0.5244   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.3529   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -1.1638   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.3469    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.9619    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -0.8419    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -2.2896    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.2152   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -1.3772   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.0566   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.5097   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    2.5023   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.8425   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.1086    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.8152    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.0833   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.8054   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.1418    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.5403    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    1.2027    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.1261    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.7548    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.4861   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.4223    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.7043   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.6332   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.0808    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -1.7548   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
M  CHG  2   2   1  10  -1
M  END

  Mrv1652301312018062D          

 26 25  0  0  0  0            999 V2000
   12.5495   -5.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2640   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -5.4368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5495   -6.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -4.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074   -5.8494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1193   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -7.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  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  2  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  2   3   1  17  -1
M  END
> <DATABASE_ID>
HMDB0013327

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1

> <INCHI_KEY>
VJPIDPQNAYWULC-INIZCTEOSA-N

> <FORMULA>
C19H35NO6

> <MOLECULAR_WEIGHT>
373.4843

> <EXACT_MASS>
373.246437857

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.880828756387146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.738897831471746

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.019087747795995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.107648722191096

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485403

> <JCHEM_POLAR_SURFACE_AREA>
103.73000000000002

> <JCHEM_REFRACTIVITY>
120.27089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013327
     RDKit          3D
Dodecanedioylcarnitine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -4.8403    1.3512    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.7142   -0.3524 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6265    1.6683   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.5317   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.5594   -0.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1183   -1.3423    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -1.7126    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -2.5671    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -2.9800   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059   -2.9327    0.1578 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3778   -0.3787   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.8643   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.4839   -2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7645   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.6026   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.5559   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.0700    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8821    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.4048    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.2159    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.7916    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -0.9877   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    0.2970   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    0.1196   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.1298   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909   -1.0870   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    0.8382    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.4012    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    1.5112    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.2114   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.3071   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    2.3894   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.4238   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    0.5244   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.3529   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -1.1638   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.3469    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.9619    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -0.8419    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -2.2896    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.2152   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -1.3772   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.0566   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.5097   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    2.5023   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.8425   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.1086    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.8152    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.0833   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.8054   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.1418    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.5403    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    1.2027    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.1261    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.7548    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.4861   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.4223    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.7043   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.6332   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.0808    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -1.7548   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
M  CHG  2   2   1  10  -1
M  END

HEADER    PROTEIN                                 31-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-20         0                                  
HETATM    1  C   UNK     0      23.426 -10.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.759 -10.149   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      22.092 -10.149   0.000  0.00  0.00           N+1
HETATM    4  O   UNK     0      23.426 -12.459   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.425 -13.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.759 -12.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.092 -13.229   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.092 -14.769   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.091 -12.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.757 -13.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.424 -12.459   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.090 -13.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.756 -12.459   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.093 -10.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.427 -10.149   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      27.427  -8.609   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.760 -10.919   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0      11.423 -13.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.089 -12.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.755 -13.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.422 -12.459   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.088 -13.229   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.422 -10.919   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.758 -10.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.092  -8.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.758  -9.379   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1   14                                                       
CONECT    3    1   24   25   26                                             
CONECT    4    1    7                                                       
CONECT    5    6    9                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   18                                                       
CONECT   14    2   15                                                       
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0013327
HETATM    1  C1  UNL     1      -4.840   1.351   0.856  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.422   0.714  -0.352  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -3.627   1.668  -1.101  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.639   0.532  -1.172  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.805  -0.559  -0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.118  -1.342   1.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.553  -1.713   1.230  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.068  -2.567   0.157  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.341  -2.980  -0.762  1.00  0.00           O  
HETATM   10  O2  UNL     1      -7.406  -2.933   0.158  1.00  0.00           O1-
HETATM   11  O3  UNL     1      -2.378  -0.379  -0.351  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.668  -0.864  -1.406  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.351  -1.484  -2.283  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.225  -0.764  -1.654  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.316   0.603  -1.893  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.179   1.556  -0.752  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.890   1.070   0.502  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.372   0.882   0.242  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.082   0.405   1.497  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.547   0.216   1.266  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.848  -0.792   0.206  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.327  -0.988  -0.025  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.968   0.297  -0.447  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.422   0.120  -0.689  1.00  0.00           C  
HETATM   25  O5  UNL     1       9.085   1.130  -1.033  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.091  -1.087  -0.560  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.576   0.838   1.784  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.429   2.401   0.960  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.959   1.511   0.904  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.915   1.211  -1.781  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.300   2.307  -1.743  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.183   2.389  -0.388  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.604  -0.424  -1.732  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.556   0.524  -0.563  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.772   1.353  -1.903  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.083  -1.164  -1.091  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.602  -2.347   0.866  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.627  -0.962   1.935  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.227  -0.842   1.338  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.619  -2.290   2.196  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.339  -1.215  -0.800  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.074  -1.377  -2.558  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.183   1.057  -2.788  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.378   0.510  -2.163  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.703   2.502  -1.073  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.855   1.842  -0.516  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.450   0.109   0.796  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.742   1.815   1.308  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.487   0.083  -0.551  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.859   1.805  -0.104  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.880   1.142   2.297  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.573  -0.540   1.816  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.957   1.203   0.951  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.016  -0.126   2.208  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.360  -1.755   0.481  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.395  -0.486  -0.778  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.780  -1.422   0.871  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.419  -1.704  -0.890  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.518   0.633  -1.402  1.00  0.00           H  
HETATM   60  H34 UNL     1       6.891   1.081   0.343  1.00  0.00           H  
HETATM   61  H35 UNL     1       8.984  -1.755  -1.314  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33   34   35
CONECT    5    6   11   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   25   26
CONECT   26   61
END

HMDB0013327
     RDKit          3D
Dodecanedioylcarnitine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -4.8403    1.3512    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.7142   -0.3524 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6265    1.6683   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.5317   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.5594   -0.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1183   -1.3423    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -1.7126    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -2.5671    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -2.9800   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059   -2.9327    0.1578 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3778   -0.3787   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.8643   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.4839   -2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7645   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.6026   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.5559   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.0700    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8821    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.4048    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.2159    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.7916    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -0.9877   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    0.2970   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    0.1196   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.1298   -1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909   -1.0870   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    0.8382    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.4012    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    1.5112    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.2114   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.3071   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    2.3894   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.4238   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    0.5244   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.3529   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -1.1638   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.3469    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -0.9619    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -0.8419    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -2.2896    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.2152   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -1.3772   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.0566   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.5097   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    2.5023   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.8425   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.1086    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.8152    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.0833   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.8054   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.1418    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.5403    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    1.2027    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.1261    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.7548    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.4861   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.4223    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.7043   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.6332   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.0808    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -1.7548   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
M  CHG  2   2   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dodecanedioyl-L-carnitine	HMDB
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid	Generator, HMDB

Chemical Formula

C₁₉H₃₅NO₆

Average Molecular Weight

373.4843

Monoisotopic Molecular Weight

373.246437857

IUPAC Name

(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1

InChI Key

VJPIDPQNAYWULC-INIZCTEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid salt
Carboxylic acid ester
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic salt
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
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: 25754623)

Excreta

Biofluid or Excreta

Feces (PMID: 27624970)
Urine (PMID: 32340350)

Source

Endogenous

Endogenous (HMDB: HMDB0013327)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0016 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.74	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.73 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	120.27 m³·mol⁻¹	ChemAxon
Polarizability	42.88 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]+	182.9	30932474
DeepCCS	[M-H]-	180.542	30932474
DeepCCS	[M-2H]-	213.538	30932474
DeepCCS	[M+Na]+	188.993	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.0	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecanedioylcarnitine	C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O	3924.2	Standard polar	33892256
Dodecanedioylcarnitine	C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O	2294.7	Standard non polar	33892256
Dodecanedioylcarnitine	C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O	2651.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecanedioylcarnitine,1TMS,isomer #1	C[N+](C)(C)[C@H](CCC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O[Si](C)(C)C	2721.1	Semi standard non polar	33892256
Dodecanedioylcarnitine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	2966.8	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 - Dodecanedioylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-4923000000-a154bc5c331818be6c35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanedioylcarnitine GC-MS (1 TMS) - 70eV, Positive	splash10-0kg6-9651100000-a028599a313f979bf62d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanedioylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Positive-QTOF	splash10-0a4i-0009000000-3e1acdb507e9ea0bed21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Positive-QTOF	splash10-01ox-1901000000-0ce796d9a7f6dc972c76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Positive-QTOF	splash10-002f-5910000000-b3104bc8b814098038a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Negative-QTOF	splash10-0229-0049000000-af9ea5e851f5c78b6bc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Negative-QTOF	splash10-03di-0195000000-1ffb5c6badf407048b27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Negative-QTOF	splash10-0bvl-9750000000-363b42559d69d6886114	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Negative-QTOF	splash10-00di-0019000000-646f1847076aca5730c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Negative-QTOF	splash10-03k9-7095000000-15b90c9e167876d824fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Negative-QTOF	splash10-0bvs-6940000000-a2621536122c72423dca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 10V, Positive-QTOF	splash10-08mi-1139000000-75b36155dd3d41700130	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 20V, Positive-QTOF	splash10-03di-9045000000-cdf5880d7e96eec7b3bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanedioylcarnitine 40V, Positive-QTOF	splash10-01p9-9100000000-4dccd94e0c79b454d6e7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.03 ± 0.03 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.02 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.02 ± 0.03 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	0.03 ± 0.04 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected and Quantified	0.19 (0.18-0.21) uM	Newborn (0-30 days old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	0.39 (0.28-0.49) uM	Infant (0-1 year old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	0.00-0.20 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Feces	Detected and Quantified	1.36 +/- 0.76 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	2.06 +/- 2.2 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Urine	Detected and Quantified	0.02 (0.01-0.03) umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	Analysis of 40 NI...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.04(0.01-0.15) umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	32340350	details
Urine	Detected and Quantified	0.04(0.01-0.33) umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	32340350	details
Urine	Detected and Quantified	0.01-0.29 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	32340350	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

FDB029387

KNApSAcK ID

Not Available

Chemspider ID

30776710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481673

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

Not Available

Showing metabocard for Dodecanedioylcarnitine (HMDB0013327)

MOL for HMDB0013327 (Dodecanedioylcarnitine)

3D MOL for HMDB0013327 (Dodecanedioylcarnitine)

3D SDF for HMDB0013327 (Dodecanedioylcarnitine)

3D-SDF for HMDB0013327 (Dodecanedioylcarnitine)

PDB for HMDB0013327 (Dodecanedioylcarnitine)

3D PDB for HMDB0013327 (Dodecanedioylcarnitine)

SMILES for HMDB0013327 (Dodecanedioylcarnitine)

INCHI for HMDB0013327 (Dodecanedioylcarnitine)

Structure for HMDB0013327 (Dodecanedioylcarnitine)

3D Structure for HMDB0013327 (Dodecanedioylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra