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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-23 00:24:49 UTC

Update Date

2023-05-30 20:55:50 UTC

HMDB ID

HMDB0006320

Secondary Accession Numbers

HMDB06320

Metabolite Identification

Common Name

2,6 Dimethylheptanoyl carnitine

Description

2,6 dimethylheptanoyl carnitine is an acylcarnitine. Numerous disorders have been described that lead to disturbances in energy production and in intermediary metabolism in the organism which are characterized by the production and excretion of unusual acylcarnitines. A mutation in the gene coding for carnitine-acylcarnitine translocase or the OCTN2 transporter aetiologically causes a carnitine deficiency that results in poor intestinal absorption of dietary L-carnitine, its impaired reabsorption by the kidney and, consequently, in increased urinary loss of L-carnitine. Determination of the qualitative pattern of acylcarnitines can be of diagnostic and therapeutic importance. The betaine structure of carnitine requires special analytical procedures for recording. The ionic nature of L-carnitine causes a high water solubility which decreases with increasing chain length of the ester group in the acylcarnitines. Therefore, the distribution of L-carnitine and acylcarnitines in various organs is defined by their function and their physico-chemical properties as well. High performance liquid chromatography (HPLC) permits screening for free and total carnitine, as well as complete quantitative acylcarnitine determination, including the long-chain acylcarnitine profile. (PMID: 17508264 , Monatshefte fuer Chemie (2005), 136(8), 1279-1291., Int J Mass Spectrom. 1999;188:39-52.).

Structure

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

HMDB0006320
     RDKit          3D
2,6 Dimethylheptanoyl carnitine
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.6850    0.8387    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    0.2442    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.1012    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.0669   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -0.5109   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.3379   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.3836   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7325   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.4061   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5449   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.1814   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4814   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.6758   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.5785   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.2479   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.0187   -3.4214 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1668   -0.3721    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.0036    1.1861 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4044   -1.0203    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.3232    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0256    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.0033    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    1.6183   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.2784    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.9585    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -1.9018    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -1.2003    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -1.3162    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.0473   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -0.6124   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -1.5275   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.6344   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3182   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4676    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.5387   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.1183   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -2.4657   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.7726    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.4667    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.3542   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.2519   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -1.4062    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.5075    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782   -1.1311    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -1.9834    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.8096    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    2.0471    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.2053    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.7869    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.8585    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.9803    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.0441    3.0587 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
  4  5  1  0
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  6  7  1  0
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  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 12 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
  3 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
  8 37  1  0
  8 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

Untitled Document-8
  Mrv0541 02231220372D          

 21 20  0  0  0  0            999 V2000
   -0.4125   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.0881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.0881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
HMDB0006320

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3

> <INCHI_KEY>
QBYXBONNCVATNQ-UHFFFAOYSA-N

> <FORMULA>
C16H31NO4

> <MOLECULAR_WEIGHT>
301.4216

> <EXACT_MASS>
301.225308485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48234929138159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.1375647561384137

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285634847046617

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0930513195309866

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
104.79079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl heptanoyl carnitine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006320
     RDKit          3D
2,6 Dimethylheptanoyl carnitine
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.6850    0.8387    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    0.2442    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.1012    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.0669   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -0.5109   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.3379   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.3836   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7325   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.4061   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5449   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.1814   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4814   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.6758   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.5785   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.2479   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.0187   -3.4214 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1668   -0.3721    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.0036    1.1861 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4044   -1.0203    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.3232    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0256    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.0033    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    1.6183   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.2784    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.9585    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -1.9018    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -1.2003    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -1.3162    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.0473   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -0.6124   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -1.5275   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.6344   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3182   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4676    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.5387   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.1183   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -2.4657   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.7726    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.4667    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.3542   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.2519   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -1.4062    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.5075    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782   -1.1311    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -1.9834    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.8096    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    2.0471    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.2053    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.7869    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.8585    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.9803    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.0441    3.0587 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
  4  5  1  0
  5  6  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 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
  3 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
  8 37  1  0
  8 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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-8                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.770  -1.231   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.850  -3.898   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       2.310  -3.898   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540  -5.232   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540  -2.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -3.898   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.310  -3.898   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      -2.310  -5.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -3.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.310  -2.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310   1.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   2.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   2.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770   4.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310   4.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.770   1.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   5.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310  -1.231   0.000  0.00  0.00           C+0
CONECT    1    6   12                                                       
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13   19    1                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   12                                                            
CONECT   20   17                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0006320
HETATM    1  C1  UNL     1       6.685   0.839   0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.271   0.244   0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.370  -1.101   1.037  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.889   0.067  -1.106  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.520  -0.511  -1.286  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.429   0.338  -0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.126  -0.384  -0.954  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.148  -1.732  -0.318  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.060   0.406  -0.552  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.007   1.545  -0.057  1.00  0.00           O  
HETATM   11  O2  UNL     1      -1.291  -0.181  -0.749  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.525   0.481  -0.400  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.229   0.676  -1.695  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.519  -0.579  -2.422  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.531  -1.248  -2.124  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.689  -1.019  -3.421  1.00  0.00           O1-
HETATM   17  C13 UNL     1      -3.167  -0.372   0.618  1.00  0.00           C  
HETATM   18  N1  UNL     1      -4.394   0.004   1.186  1.00  0.00           N1+
HETATM   19  C14 UNL     1      -5.404  -1.020   0.976  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.887   1.323   0.864  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.223   0.026   2.654  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.379   0.003   0.160  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.745   1.618  -0.410  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.872   1.278   1.355  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.625   0.959   0.882  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.168  -1.902   0.268  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.693  -1.200   1.896  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.393  -1.316   1.406  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.998   1.047  -1.623  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.650  -0.612  -1.544  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.499  -1.528  -0.854  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.348  -0.634  -2.372  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.422   1.318  -1.196  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.571   0.468   0.395  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.060  -0.539  -2.052  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.119  -2.118  -0.137  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.617  -2.466  -1.016  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.753  -1.773   0.616  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.251   1.467   0.011  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.106   1.354  -1.666  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.499   1.252  -2.344  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.264  -1.406   0.198  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.397  -0.508   1.436  1.00  0.00           H  
HETATM   44  H23 UNL     1      -6.078  -1.131   1.859  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.857  -1.983   0.891  1.00  0.00           H  
HETATM   46  H25 UNL     1      -6.061  -0.810   0.118  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.108   2.047   0.613  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.693   1.205   0.108  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.430   1.787   1.744  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.656  -0.859   2.999  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.761   0.980   2.927  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.259   0.044   3.059  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36   37   38
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   17   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

HMDB0006320
     RDKit          3D
2,6 Dimethylheptanoyl carnitine
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.6850    0.8387    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    0.2442    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.1012    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.0669   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -0.5109   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.3379   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.3836   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7325   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.4061   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5449   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.1814   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4814   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.6758   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.5785   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.2479   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.0187   -3.4214 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1668   -0.3721    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.0036    1.1861 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4044   -1.0203    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.3232    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0256    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    0.0033    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    1.6183   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.2784    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.9585    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -1.9018    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -1.2003    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -1.3162    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.0473   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -0.6124   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -1.5275   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.6344   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3182   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4676    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.5387   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.1183   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -2.4657   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.7726    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.4667    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.3542   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.2519   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -1.4062    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.5075    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782   -1.1311    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -1.9834    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -0.8096    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    2.0471    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.2053    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.7869    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.8585    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.9803    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.0441    3.0587 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 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
  3 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
  8 37  1  0
  8 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate	ChEBI
O-(2,6-Dimethylheptanoyl)carnitine	ChEBI
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid	Generator
2,6-Dimethylheptanoyl carnitine	HMDB
Dimethyl heptanoyl carnitine	HMDB

Chemical Formula

C₁₆H₃₁NO₄

Average Molecular Weight

301.4216

Monoisotopic Molecular Weight

301.225308485

IUPAC Name

3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

dimethyl heptanoyl carnitine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3

InChI Key

QBYXBONNCVATNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxylic ester (CHEBI:84095 )
O-acylcarnitine (CHEBI:84095 )
ammonium betaine (CHEBI:84095 )

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0006320)
Peroxisome (PMID: 35710135)

Excreta

Biofluid or Excreta

Urine (PMID: 21799048)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 35710135)

Cell

All cells and tissues (PMID: 35710135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006320)

Source

Endogenous

Endogenous (HMDB: HMDB0006320)

Animal

Animal (HMDB: HMDB0006320)

Exogenous

Food

Food (HMDB: HMDB0006320)

Animal origin

Poultry

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)

Exogenous (HMDB: HMDB0006320)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006320)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006320)

Lipid metabolism pathway (HMDB: HMDB0006320)

Cellular process

Cell signaling (HMDB: HMDB0006320)

Biochemical process

Lipid transport (HMDB: HMDB0006320)

Role

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	0.001 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.1	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	34.48 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]+	179.492	30932474
DeepCCS	[M-H]-	176.04	30932474
DeepCCS	[M-2H]-	211.957	30932474
DeepCCS	[M+Na]+	188.249	30932474
AllCCS	[M+H]+	179.2	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.99 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5911 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.44 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1820.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	180.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	608.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	581.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	273.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1338.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	424.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1801.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	108.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6 Dimethylheptanoyl carnitine	CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	2187.7	Standard polar	33892256
2,6 Dimethylheptanoyl carnitine	CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	1588.5	Standard non polar	33892256
2,6 Dimethylheptanoyl carnitine	CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	1825.7	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 - 2,6 Dimethylheptanoyl carnitine 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 - 2,6 Dimethylheptanoyl carnitine 10V, Positive-QTOF	splash10-0udi-0009000000-e69a13f756074c5f22a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6 Dimethylheptanoyl carnitine 20V, Positive-QTOF	splash10-0f79-9005000000-9c86c8623895de0526be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6 Dimethylheptanoyl carnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.07 (0.06-0.09) umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	Analysis of 40 NI...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	21799048	details

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

FDB023887

KNApSAcK ID

Not Available

Chemspider ID

21239016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2795022

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477823

PDB ID

Not Available

ChEBI ID

84095

Food Biomarker Ontology

Not Available

VMH ID

DMHPTCRN

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierre G, Macdonald A, Gray G, Hendriksz C, Preece MA, Chakrapani A: Prospective treatment in carnitine-acylcarnitine translocase deficiency. J Inherit Metab Dis. 2007 Oct;30(5):815. Epub 2007 May 12. [PubMed:17508264 ]

Showing metabocard for 2,6 Dimethylheptanoyl carnitine (HMDB0006320)

MOL for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

3D MOL for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

3D SDF for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

3D-SDF for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

PDB for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

3D PDB for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

SMILES for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

INCHI for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

Structure for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

3D Structure for HMDB0006320 (2,6 Dimethylheptanoyl carnitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra