CHEBI:1019 - N-(2-phosphonoethyl)cholamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-(2-phosphonoethyl)cholamide
ChEBI ID CHEBI:1019
ChEBI ASCII Name N-(2-phosphonoethyl)cholamide
Definition The N-(2-phosphoethyl0amide of cholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000008220021
Download Molfile XML SDF
Formula C26H46NO7P
Net Charge 0
Average Mass 515.61970
Monoisotopic Mass 515.30119
InChI InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey BGUPNWPPECTFDP-HZAMXZRMSA-N
SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O
ChEBI Ontology
Outgoing N-(2-phosphonoethyl)cholamide (CHEBI:1019) has functional parent (2-aminoethyl)phosphonic acid (CHEBI:15573)
N-(2-phosphonoethyl)cholamide (CHEBI:1019) has functional parent cholic acid (CHEBI:16359)
N-(2-phosphonoethyl)cholamide (CHEBI:1019) is a monocarboxylic acid amide (CHEBI:29347)
IUPAC Name
{2-[(3α,7,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethyl}phosphonic acid
Synonyms Sources
2-Aminoethylphosphocholate KEGG COMPOUND
Ciliatocholic acid ChemIDplus
Manual Xref Database
C05683 KEGG COMPOUND
View more database links
Registry Number Type Source
13222-48-5 CAS Registry Number ChemIDplus
Last Modified
04 August 2014