Showing NP-Card for (+-)-Acetylcarnitine (NP0002627)

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Record Information
Version2.0
Created at2020-11-23 18:25:34 UTC
Updated at2021-08-12 19:51:41 UTC
NP-MRD IDNP0002627
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+-)-Acetylcarnitine
Provided ByBMRBBMRB logo
DescriptionAcetyl-D-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, acetyl-D-carnitine is considered to be a fatty ester. Based on a literature review very few articles have been published on Acetyl-D-carnitine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002627 ((+-)-Acetylcarnitine)

     RDKit          2D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8702    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    2.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -3.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -3.5041    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5131    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.4538    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7784    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    2.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  5 18  1  6
  6 19  1  1
  6 20  1  0
 10 21  1  6
 10 22  1  0
 12 23  1  6
 12 24  1  0
 12 25  1  0
 13 26  1  6
 13 27  1  0
 13 28  1  0
 14 29  1  1
 14 30  1  0
 14 31  1  0
M  CHG  2   9  -1  11   1
M  END
Download

3D MOL for NP0002627 ((+-)-Acetylcarnitine)

NP0002627
     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1034   -1.3799   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.0035    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -1.2915    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.3019   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.1609    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5708    1.6412    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    2.3312    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    3.6150    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.7128    1.5842 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4537   -0.5458   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.2412   -0.2250 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0949    0.2827    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.6639   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.4742   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.1769    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.5106   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -1.7675   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.0870    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.9954    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.9338   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.6556   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.3491   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.2778    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.2310    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.3764    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.1250   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.0708   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.4141   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.3336    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -1.6196   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.3415    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  CHG  2   9  -1  11   1
M  END
Download

3D SDF for NP0002627 ((+-)-Acetylcarnitine)

     RDKit          2D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8702    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    2.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -3.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -3.5041    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5131    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.4538    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7784    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    2.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  5 18  1  6
  6 19  1  1
  6 20  1  0
 10 21  1  6
 10 22  1  0
 12 23  1  6
 12 24  1  0
 12 25  1  0
 13 26  1  6
 13 27  1  0
 13 28  1  0
 14 29  1  1
 14 30  1  0
 14 31  1  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
NP0002627

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

> <INCHI_KEY>
RDHQFKQIGNGIED-QMMMGPOBSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87852887081889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-4.4463806378050785

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089406374301865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0182421930796055

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
72.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcarnitine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002627 ((+-)-Acetylcarnitine)

NP0002627
     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1034   -1.3799   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.0035    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -1.2915    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.3019   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.1609    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5708    1.6412    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    2.3312    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    3.6150    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.7128    1.5842 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4537   -0.5458   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.2412   -0.2250 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0949    0.2827    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.6639   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.4742   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.1769    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.5106   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -1.7675   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.0870    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.9954    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.9338   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.6556   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.3491   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.2778    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.2310    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.3764    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.1250   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.0708   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.4141   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.3336    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -1.6196   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.3415    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  CHG  2   9  -1  11   1
M  END
Download

PDB for NP0002627 ((+-)-Acetylcarnitine)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.127  -1.540   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -2.461   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       0.206  -0.770   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   11   14                                                  
CONECT    8    5    6   14   15                                             
CONECT    9    5   12   13                                                  
CONECT   10    2    3    4    6                                             
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    7    8                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for NP0002627 ((+-)-Acetylcarnitine)

COMPND    NP0002627
HETATM    1  C1  UNL     1       4.103  -1.380  -0.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.831  -1.003   0.477  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.568  -1.292   1.653  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.921  -0.302  -0.262  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.654   0.161   0.199  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.571   1.641   0.025  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.634   2.331   0.792  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.691   3.615   0.722  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.580   1.713   1.584  1.00  0.00           O1-
HETATM   10  C6  UNL     1      -0.454  -0.546  -0.547  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.783  -0.241  -0.225  1.00  0.00           N1+
HETATM   12  C7  UNL     1      -2.095   0.283   1.055  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.383   0.664  -1.230  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.606  -1.474  -0.389  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.571  -2.177   0.412  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.792  -0.511  -0.170  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.935  -1.768  -1.223  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.632  -0.087   1.273  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.416   1.995   0.445  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.635   1.934  -1.055  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.285  -1.656  -0.444  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.274  -0.349  -1.642  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.592   1.278   1.032  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.272   0.231   1.791  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.893  -0.376   1.516  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.266   1.125  -0.744  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.754   0.071  -2.098  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.646   1.414  -1.502  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.060  -2.334   0.026  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.800  -1.620  -1.469  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.538  -1.341   0.201  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   18
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT   10   11   21   22
CONECT   11   12   13   14
CONECT   12   23   24   25
CONECT   13   26   27   28
CONECT   14   29   30   31
END
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SMILES for NP0002627 ((+-)-Acetylcarnitine)

[H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(C)=O
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INCHI for NP0002627 ((+-)-Acetylcarnitine)

InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H17NO4
Average Mass203.2380 Da
Monoisotopic Mass203.11576 Da
IUPAC Name(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Nameacetylcarnitine
CAS Registry NumberNot Available
SMILES
[H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(C)=O
InChI Identifier
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChI KeyRDHQFKQIGNGIED-QMMMGPOBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-4.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.64 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240771
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098089
KNApSAcK IDNot Available
Chemspider ID17219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18230
PDB IDNot Available
ChEBI ID86045
Good Scents IDNot Available
References
General References