Marvin  12200617142D          

 11 10  0  0  1  0            999 V2000
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -2.1434    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <ID>
CHEBI:17126

> <NAME>
carnitine

> <DEFINITION>
An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11817; CHEBI:13947; CHEBI:23038; CHEBI:20047; CHEBI:29085

> <SYNONYM>
D,L-carnitine; carnitine

> <IUPAC_NAME>
3-hydroxy-4-(trimethylammonio)butanoate

> <FORMULA>
C7H15NO3

> <MASS>
161.19894

> <MONOISOTOPIC_MASS>
161.10519

> <CHARGE>
0

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

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

> <INCHIKEY>
PHIQHXFUZVPYII-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1866665

> <CAS_REGISTRY_NUMBER>
461-06-3

> <REAXYS_REGISTRY_NUMBER>
1866665

> <CHEMIDPLUS>
461-06-3

> <DRUGBANK_ACCESSION>
DB02648

> <KEGG_COMPOUND_ACCESSION>
C00487

> <METACYC_ACCESSION>
DL-CARNITINE

> <WIKIPEDIA_ACCESSION>
Carnitine

> <PUBMED_CITATION>
22770225; 23868375

$$$$