Ketcher 02011715212D 1   1.00000     0.00000     0

  5  4  0     0  0            999 V2000
    9.9963   -7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635   -6.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7308   -7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   -7.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  1  0     0  0
  2  5  1  0     0  0
M  CHG  2   2   1   4  -1
M  END
> <ID>
CHEBI:15724

> <NAME>
trimethylamine N-oxide

> <DEFINITION>
A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9733; CHEBI:15263; CHEBI:15262; CHEBI:27126

> <SYNONYM>
trimethyloxamine; Trimethylaminoxid; trimethylamine oxide; trimethylamine N-oxide; Trimethylamine N-oxide; TMAO; N(CH3)3O; Me3N(O); Me3N(+)O(-); (CH3)3NO

> <IUPAC_NAME>
N,N-dimethylmethanamine oxide

> <FORMULA>
C3H9NO

> <MASS>
75.110

> <MONOISOTOPIC_MASS>
75.06841

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

> <INCHIKEY>
UYPYRKYUKCHHIB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1734787

> <CAS_REGISTRY_NUMBER>
1184-78-7

> <GMELIN_REGISTRY_NUMBER>
1839

> <REAXYS_REGISTRY_NUMBER>
1734787

> <CHEMIDPLUS>
1184-78-7

> <KEGG_COMPOUND_ACCESSION>
C01104

> <METACYC_ACCESSION>
TRIMENTHLAMINE-N-O

> <NIST_CHEMISTRY_WEBBOOK>
1184-78-7

> <PDBECHEM_ACCESSION>
TMO

> <WIKIPEDIA_ACCESSION>
Trimethylamine_oxide

> <PUBMED_CITATION>
12683801; 1453985; 17697669; 19425246; 22770225; 3170512; 3674879

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