Marvin  11071211482D          

  8  7  0  0  0  0            999 V2000
   -2.0484    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.4738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  1   2   1
M  END
> <ID>
CHEBI:15710

> <NAME>
betaine aldehyde

> <DEFINITION>
A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3074; CHEBI:41256; CHEBI:22859; CHEBI:13896

> <SYNONYM>
glycine betaine aldehyde; betaine aldehyde; Betaine aldehyde; BETAINE ALDEHYDE

> <IUPAC_NAME>
N,N,N-trimethyl-2-oxoethanaminium

> <FORMULA>
C5H12NO

> <MASS>
102.15490

> <MONOISOTOPIC_MASS>
102.09134

> <CHARGE>
1

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

> <INCHI>
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

> <INCHIKEY>
SXKNCCSPZDCRFD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1748566

> <CAS_REGISTRY_NUMBER>
7418-61-3

> <REAXYS_REGISTRY_NUMBER>
1748566

> <CHEMIDPLUS>
7418-61-3

> <DRUGBANK_ACCESSION>
DB04401

> <KEGG_COMPOUND_ACCESSION>
C00576

> <PDBECHEM_ACCESSION>
BTL

> <WIKIPEDIA_ACCESSION>
Betaine_aldehyde

> <PUBMED_CITATION>
22569963; 23563483; 23823928; 24747910

$$$$