Showing metabocard for Malonyl-Carnitin (MMDBc0000768)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:54:31 UTC
Update Date2022-08-31 06:12:10 UTC
Metabolite IDMMDBc0000768
Metabolite Identification
Common NameMalonyl-Carnitin
DescriptionCarnitine, also known as D,L-carnitine or bicarnesine, belongs to the class of organic compounds known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine. Carnitine is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, carnitine is involved in oxidation of branched-chain fatty acids. Outside of the human body, Carnitine has been detected, but not quantified in, avocado. This could make carnitine a potential biomarker for the consumption of these foods. An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5a48ae2488>


  Mrv0541 02241214592D          

 11 10  0  0  0  0            999 V2000
    1.7440   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.3176    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7701   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  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
M  CHG  2   3  -1   8   1
M  END
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3D MOL for #<Metabolite:0x00007f5a48ae2488>

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3D SDF for #<Metabolite:0x00007f5a48ae2488>

  Mrv0541 02241214592D          

 11 10  0  0  0  0            999 V2000
    1.7440   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.3176    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7701   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  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
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
MMDBc0000768

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

> <INCHI_KEY>
PHIQHXFUZVPYII-UHFFFAOYSA-N

> <FORMULA>
C7H15NO3

> <MOLECULAR_WEIGHT>
161.1989

> <EXACT_MASS>
161.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.755617402653193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.569523257122939

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.485299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carnitine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5a48ae2488>
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PDB for #<Metabolite:0x00007f5a48ae2488>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.255  -2.020   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.509  -0.672   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.304   0.647   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       0.971  -0.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.225   0.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.315   0.729   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.362  -1.940   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.108  -0.593   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      -3.304  -1.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.268   0.416   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.015   2.020   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    8                                                       
CONECT    7    8                                                            
CONECT    8    6    7    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f5a48ae2488>
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SMILES for #<Metabolite:0x00007f5a48ae2488>
C[N+](C)(C)CC(O)CC([O-])=O
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INCHI for #<Metabolite:0x00007f5a48ae2488>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
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Synonyms
ValueSource
D,L-CarnitineChEBI
L CarnitineMeSH
LevocarnitineMeSH
BicarnesineMeSH
Vitamin BTMeSH
L-CarnitineMeSH
Molecular FormulaC7H15NO3
Average Mass161.1989
Monoisotopic Mass161.105193351
IUPAC Name3-hydroxy-4-(trimethylazaniumyl)butanoate
Traditional Namecarnitine
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CC(O)CC([O-])=O
InChI Identifier
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
InChI KeyPHIQHXFUZVPYII-UHFFFAOYSA-N