Marvin  12200617122D          

 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  2  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  1  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:11060

> <NAME>
(S)-carnitine

> <DEFINITION>
The (S)-enantiomer of carnitine.

> <STAR>
3

> <SYNONYM>
D-Carnitine; d-Carnitine; D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt; Carnitine D-form; (S)-Carnitine; (S)-carnitine; (+)-Carnitine

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

> <FORMULA>
C7H15NO3

> <MASS>
161.19894

> <MONOISOTOPIC_MASS>
161.10519

> <CHARGE>
0

> <SMILES>
C[N+](C)(C)C[C@@H](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/t6-/m0/s1

> <INCHIKEY>
PHIQHXFUZVPYII-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4292316

> <CAS_REGISTRY_NUMBER>
541-14-0

> <CHEMIDPLUS>
541-14-0

> <KEGG_COMPOUND_ACCESSION>
C15025

$$$$