Marvin  01100811422D          

 10  9  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   9   1
M  END
> <ID>
CHEBI:1941

> <NAME>
4-(trimethylammonio)butanoic acid

> <DEFINITION>
A quaternary ammonium ion that is the  conjugate acid of 4-(trimethylammonio)butanoate.

> <STAR>
3

> <SYNONYM>
gamma-butyrobetaine; gamma-Butyrobetaine; Butyrobetaine; 4-Trimethylammoniobutanoate

> <IUPAC_NAME>
3-carboxy-N,N,N-trimethylpropan-1-aminium

> <FORMULA>
C7H16NO2

> <MASS>
146.20748

> <MONOISOTOPIC_MASS>
146.11756

> <CHARGE>
1

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

> <INCHI>
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

> <INCHIKEY>
JHPNVNIEXXLNTR-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
1765273

> <REAXYS_REGISTRY_NUMBER>
1765273

> <KEGG_COMPOUND_ACCESSION>
C01181

> <PDBECHEM_ACCESSION>
NM2

$$$$