NP-MRD: Showing NP-Card for 4,8-Dimethylnonanoyl carnitine (NP0087457)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:12 UTC

Updated at

2022-05-11 16:50:12 UTC

NP-MRD ID

NP0087457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8-Dimethylnonanoyl carnitine

Description

4,8 Dimethylnonanoyl 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, 4,8 dimethylnonanoyl carnitine is considered to be a fatty ester lipid molecule. An O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. 4,8 Dimethylnonanoyl carnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, 4,8 dimethylnonanoyl carnitine participates in a number of enzymatic reactions. In particular, 4,8 dimethylnonanoyl carnitine can be biosynthesized from 4,8-dimethylnonanoyl-CoA and L-carnitine; which is catalyzed by the enzyme peroxisomal carnitine O-octanoyltransferase. In addition, 4,8 dimethylnonanoyl carnitine can be biosynthesized from 4,8-dimethylnonanoyl-CoA and L-carnitine through its interaction with the enzyme carnitine O-palmitoyltransferase 2, mitochondrial. 4,8-Dimethylnonanoyl carnitine was first documented in 1998 (PMID: 9469587). In humans, 4,8 dimethylnonanoyl carnitine is involved in oxidation of branched-chain fatty acids.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    6.7804    1.4852   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.7724   -0.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8594    1.2172    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.6752   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -1.6706   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.7558   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.6111   -0.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7933   -0.2232    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -1.1131   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.0301   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.3118   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -1.4892   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.5391   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.1409   -0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0179    1.0097   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    2.4440   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    2.8677    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830    3.3907   -1.9157 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2285    0.2304    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.1536    1.0762 N   0  0  2  0  0  4  0  0  0  0  0  0
   -5.9249   -0.4969    2.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -1.3714    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    0.8336    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    2.5318   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    1.4491   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    0.9170   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.1452   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    1.7829    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.2990    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.8330    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -0.9234   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.8286   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -1.6809    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.6894   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -1.9589   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.6945   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1976   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.5161    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    0.8710    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.7125    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.0214    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.3882   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.8568   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.4515    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -0.9076   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.7922   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.7557   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.2166    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.4799    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.9158    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    0.3914    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.2696    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -2.2455    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825   -1.4280    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -1.3632   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    0.5686   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825    1.8785    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    0.8080    1.3578 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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 14 19  1  0
 20 19  1  1
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 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
M  CHG  2  18  -1  20   1
M  END

Untitled Document-2
  Mrv0541 02231220332D          

 23 22  0  0  0  0            999 V2000
    2.1434   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  2  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
NP0087457

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3

> <INCHI_KEY>
DDTDJDZHDFMZED-UHFFFAOYSA-N

> <FORMULA>
C18H35NO4

> <MOLECULAR_WEIGHT>
329.4748

> <EXACT_MASS>
329.256608613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58102570614146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.5043946081384132

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285634865646305

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057294180424632

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
113.96689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethylnonanoylcarnitine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-2                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001  -1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.334   3.465   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       2.667   2.695   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   3.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.155   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.668   0.385   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0       8.002  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.898  -0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.438   1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   0.385   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   21    1                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   12                                                            
CONECT   22   19                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
4,8-Dimethylnonanoylcarnitine	ChEBI

Chemical Formula

C₁₈H₃₅NO₄

Average Mass

329.4748 Da

Monoisotopic Mass

329.25661 Da

IUPAC Name

3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

4,8-dimethylnonanoylcarnitine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3

InChI Key

DDTDJDZHDFMZED-UHFFFAOYSA-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
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
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:63874 )
O-acylcarnitine (CHEBI:63874 )
ammonium betaine (CHEBI:63874 )

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	-0.61	ALOGPS
logP	-0.5	ChemAxon
logS	-6.2	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	13	ChemAxon
Refractivity	113.97 m³·mol⁻¹	ChemAxon
Polarizability	38.58 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

External Links

HMDB ID

HMDB0006202

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023834

KNApSAcK ID

Not Available

Chemspider ID

21233922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2365396

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477801

PDB ID

Not Available

ChEBI ID

63874

Good Scents ID

Not Available

References

General References

Verhoeven NM, Roe DS, Kok RM, Wanders RJ, Jakobs C, Roe CR: Phytanic acid and pristanic acid are oxidized by sequential peroxisomal and mitochondrial reactions in cultured fibroblasts. J Lipid Res. 1998 Jan;39(1):66-74. [PubMed:9469587 ]

Showing NP-Card for 4,8-Dimethylnonanoyl carnitine (NP0087457)

MOL for NP0087457 (4,8-Dimethylnonanoyl carnitine)

3D MOL for NP0087457 (4,8-Dimethylnonanoyl carnitine)

3D SDF for NP0087457 (4,8-Dimethylnonanoyl carnitine)

3D-SDF for NP0087457 (4,8-Dimethylnonanoyl carnitine)

PDB for NP0087457 (4,8-Dimethylnonanoyl carnitine)

3D PDB for NP0087457 (4,8-Dimethylnonanoyl carnitine)

SMILES for NP0087457 (4,8-Dimethylnonanoyl carnitine)

INCHI for NP0087457 (4,8-Dimethylnonanoyl carnitine)

Structure for NP0087457 (4,8-Dimethylnonanoyl carnitine)

3D Structure for NP0087457 (4,8-Dimethylnonanoyl carnitine)