NP-MRD: Showing NP-Card for Dodecanoyl-L-carnitine (NP0083517)

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Record Information

Version

2.0

Created at

2022-04-29 04:32:24 UTC

Updated at

2022-04-29 04:32:24 UTC

NP-MRD ID

NP0083517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dodecanoyl-L-carnitine

Description

Dodecanoylcarnitine, also known as lauroylcarnitine or O-C12:0-L-carnitine, belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, dodecanoylcarnitine is considered to be a fatty ester lipid molecule. Dodecanoylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecanoylcarnitine exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Dodecanoylcarnitine is found, on average, in the highest concentration within milk (cow). This could make dodecanoylcarnitine a potential biomarker for the consumption of these foods. Dodecanoylcarnitine, with regard to humans, has been found to be associated with the diseases such as obesity; dodecanoylcarnitine has also been linked to several inborn metabolic disorders including very long chain acyl-coa dehydrogenase deficiency and celiac disease. Dodecanoyl-L-carnitine is found in Homo sapiens (Urine). Dodecanoyl-L-carnitine was first documented in 1992 (PMID: 1468155). An O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl) (PMID: 12828998) (PMID: 9498103).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
    6.2726    3.2594   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825    1.8182    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.9336   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.5241   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.9580    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -0.6912    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -1.2224    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.7935   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.4869   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.1828    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -1.8860   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -1.6581    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.9934    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -1.0994   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.8458    0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8223   -1.4634    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -2.9480    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -3.4929    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982   -3.7359   -0.3980 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6901    0.6533    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    1.4317   -0.3931 N   0  0  2  0  0  4  0  0  0  0  0  0
   -6.0681    1.6325   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    0.9796   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    2.7722   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    3.4269   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833    3.9136    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    3.3597   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    1.7588    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    1.6031   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    1.0932   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    1.2371   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -0.7825   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -1.1451   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -2.1045    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -0.6853    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.1149    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.4224    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -2.3621    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.0019    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.3131   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.8869   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.2421   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.5920   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.0994    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -1.6735    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.5685   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.9698   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -1.2243    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315   -1.2308    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990   -1.0394   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    0.8429    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    0.9575    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    1.2623   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    1.1439   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034    2.7063   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    0.0864   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    1.8083   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.9598   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    2.9625    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    2.8014   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    3.5651   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 15 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
M  CHG  2  19  -1  21   1
M  END

      
  Mrv1652303062019112D          

 24 23  0  0  0  0            999 V2000
 2496.0753 2499.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.7892 2499.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5033 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2172 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9313 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6453 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3595 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0735 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7876 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5037 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2178 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9317 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6459 2499.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3600 2499.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5033 2500.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0753 2500.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3611 2500.9701    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2494.6430 2500.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3611 2501.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5079 2501.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3690 2499.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3690 2498.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0833 2498.0730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2494.6551 2498.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  6  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  17   1  23  -1
M  END
> <DATABASE_ID>
NP0083517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1

> <INCHI_KEY>
FUJLYHJROOYKRA-QGZVFWFLSA-N

> <FORMULA>
C19H37NO4

> <MOLECULAR_WEIGHT>
343.5014

> <EXACT_MASS>
343.272258677

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.848080190302625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.25527319419491984

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
118.67269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauroyl-L(-)-carnitin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    4659.3404666.171   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    4660.6734665.400   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    4662.0064666.171   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4663.3394665.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4664.6724666.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4666.0054665.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4667.3384666.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4668.6714665.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4670.0034666.171   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4671.3404665.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4672.6734666.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4674.0064665.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4675.3394666.171   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4676.6724665.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4662.0064667.710   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4659.3404667.710   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    4658.0074668.478   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0    4656.6674667.706   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4658.0074670.017   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4656.4154669.398   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4658.0224665.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4658.0224663.841   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    4659.3554663.070   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0    4656.6894663.070   0.000  0.00  0.00           O+0
CONECT    1    2   16   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    3                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(-)-Lauroylcarnitine	ChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoate	ChEBI
(R)-Dodecanoylcarnitine	ChEBI
Dodecanoyl-L-carnitine	ChEBI
L-Carnitine dodecanoyl ester	ChEBI
Lauroyl-L(-)-carnitin	ChEBI
Lauroyl-L-carnitine	ChEBI
Lauroylcarnitine	ChEBI
Laurylcarnitine	ChEBI
O-C12:0-L-Carnitine	ChEBI
O-Dodecanoyl-R-carnitine	ChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoic acid	Generator
C12 Carnitine	HMDB
L-Lauroylcarnitine	HMDB
Lauroyl-L(-)-carnitine	HMDB
O-Dodecanoylcarnitine	HMDB
O-Lauroylcarnitine	HMDB
O-Lauroyl-L-carnitine	HMDB
Dodecanoylcarnitine	HMDB

Chemical Formula

C₁₉H₃₇NO₄

Average Mass

343.5014 Da

Monoisotopic Mass

343.27226 Da

IUPAC Name

(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

lauroyl-L(-)-carnitin

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1

InChI Key

FUJLYHJROOYKRA-QGZVFWFLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Homo sapiens (Urine)	Animalia	KNApSAcK
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

O-acyl-L-carnitine (CHEBI:77086 )
O-dodecanoylcarnitine (CHEBI:77086 )
laurate ester (CHEBI:77086 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.03	ALOGPS
logP	0.26	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.22	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	16	ChemAxon
Refractivity	118.67 m³·mol⁻¹	ChemAxon
Polarizability	41.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002250

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022928

KNApSAcK ID

Not Available

Chemspider ID

147288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6573

PubChem Compound

168381

PDB ID

Not Available

ChEBI ID

77086

Good Scents ID

Not Available

References

General References

Shigematsu Y, Hirano S, Hata I, Tanaka Y, Sudo M, Tajima T, Sakura N, Yamaguchi S, Takayanagi M: Selective screening for fatty acid oxidation disorders by tandem mass spectrometry: difficulties in practical discrimination. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):63-72. doi: 10.1016/s1570-0232(03)00281-2. [PubMed:12828998 ]
Vianey-Saban C, Divry P, Brivet M, Nada M, Zabot MT, Mathieu M, Roe C: Mitochondrial very-long-chain acyl-coenzyme A dehydrogenase deficiency: clinical characteristics and diagnostic considerations in 30 patients. Clin Chim Acta. 1998 Jan 12;269(1):43-62. doi: 10.1016/s0009-8981(97)00185-x. [PubMed:9498103 ]
Morrow RJ, Rose ME: Isolation of acylcarnitines from urine: a comparison of methods and application to long-chain acyl-CoA dehydrogenase deficiency. Clin Chim Acta. 1992 Oct 15;211(1-2):73-81. doi: 10.1016/0009-8981(92)90106-z. [PubMed:1468155 ]

Showing NP-Card for Dodecanoyl-L-carnitine (NP0083517)

MOL for NP0083517 (Dodecanoyl-L-carnitine)

3D MOL for NP0083517 (Dodecanoyl-L-carnitine)

3D SDF for NP0083517 (Dodecanoyl-L-carnitine)

3D-SDF for NP0083517 (Dodecanoyl-L-carnitine)

PDB for NP0083517 (Dodecanoyl-L-carnitine)

3D PDB for NP0083517 (Dodecanoyl-L-carnitine)

SMILES for NP0083517 (Dodecanoyl-L-carnitine)

INCHI for NP0083517 (Dodecanoyl-L-carnitine)

Structure for NP0083517 (Dodecanoyl-L-carnitine)

3D Structure for NP0083517 (Dodecanoyl-L-carnitine)