Marvin  09120813252D          

 14 14  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4990    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  1  0  0  0
  2 13  1  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 11  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   7  -1  13   1
M  END
> <ID>
CHEBI:15781

> <NAME>
N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21909; CHEBI:7460; CHEBI:12673

> <SYNONYM>
Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine; Hercynine; hercynine; (S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt

> <IUPAC_NAME>
(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

> <FORMULA>
C9H15N3O2

> <MASS>
197.23442

> <MONOISOTOPIC_MASS>
197.11643

> <CHARGE>
0

> <SMILES>
C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O

> <INCHI>
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1

> <INCHIKEY>
GPPYTCRVKHULJH-QMMMGPOBSA-N

> <CAS_REGISTRY_NUMBER>
534-30-5

> <CHEMIDPLUS>
534-30-5

> <KEGG_COMPOUND_ACCESSION>
C05575

$$$$