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

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Record Information

Version

2.0

Created at

2020-11-23 18:25:34 UTC

Updated at

2021-08-12 19:51:41 UTC

NP-MRD ID

NP0002627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+-)-Acetylcarnitine

Provided By

BMRB

Description

Acetyl-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

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


     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

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


     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

$$$$

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

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

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

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₇NO₄

Average Mass

203.2380 Da

Monoisotopic Mass

203.11576 Da

IUPAC Name

(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

acetylcarnitine

CAS Registry Number

Not 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 Key

RDHQFKQIGNGIED-QMMMGPOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-2.4	ALOGPS
logP	-4.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-7	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	6	ChemAxon
Refractivity	72.64 m³·mol⁻¹	ChemAxon
Polarizability	20.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240771

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB098089

KNApSAcK ID

Not Available

Chemspider ID

17219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18230

PDB ID

Not Available

ChEBI ID

86045

Good Scents ID

Not Available

References

General References

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

MOL for NP0002627 ((+-)-Acetylcarnitine)

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

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

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

PDB for NP0002627 ((+-)-Acetylcarnitine)

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

SMILES for NP0002627 ((+-)-Acetylcarnitine)

INCHI for NP0002627 ((+-)-Acetylcarnitine)

Structure for NP0002627 ((+-)-Acetylcarnitine)

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