Marvin  05061110022D          

  7  6  0  0  0  0            999 V2000
   16.8144  -14.6439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.5290  -15.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2434  -14.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9580  -15.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000  -15.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143  -13.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999  -14.2314    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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  1   1   1
M  END
> <ID>
CHEBI:15354

> <NAME>
choline

> <DEFINITION>
A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41524; CHEBI:3665; CHEBI:13985; CHEBI:23212

> <SYNONYM>
trimethylethanolamine; N-trimethylethanolamine; N,N,N-trimethylethanol-ammonium; CHOLINE ION; choline; Choline; Bilineurine

> <IUPAC_NAME>
2-hydroxy-N,N,N-trimethylethanaminium

> <FORMULA>
C5H14NO

> <MASS>
104.17080

> <MONOISOTOPIC_MASS>
104.10699

> <CHARGE>
1

> <SMILES>
C[N+](C)(C)CCO

> <INCHI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHIKEY>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1736748

> <CAS_REGISTRY_NUMBER>
62-49-7

> <GMELIN_REGISTRY_NUMBER>
324597

> <REAXYS_REGISTRY_NUMBER>
1736748

> <CHEMIDPLUS>
62-49-7

> <DRUGBANK_ACCESSION>
DB00122

> <ECMDB_ACCESSION>
ECMDB00097

> <KEGG_COMPOUND_ACCESSION>
C00114

> <KEGG_DRUG_ACCESSION>
D07690

> <KNAPSACK_ACCESSION>
C00007298

> <METACYC_ACCESSION>
CHOLINE

> <PDBECHEM_ACCESSION>
CHT

> <WIKIPEDIA_ACCESSION>
Choline

> <YMDB_ACCESSION>
YMDB00227

> <PUBMED_CITATION>
10930630; 12826235; 12946691; 14972364; 16210714; 17087106; 17283071; 17344490; 18204095; 18230680; 18786517; 18786520; 19246089; 20038853; 20446114; 22770225; 22961562; 23095202; 23616508; 23637565; 23733158; 6420466; 7590654; 9517478

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