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CHEBI:228795 - Sodium Dehydrocholate

ChEBI IDCHEBI:228795
ChEBI NameSodium Dehydrocholate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H33O5.Na
Net Charge0
Average Mass424.513
Monoisotopic Mass424.22257
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])C(=O)C2.[Na+]
InChIInChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKeyFKJIJBSJQSMPTI-CAOXKPNISA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Sodium Dehydrocholate (CHEBI:228795) is a bile acid (CHEBI:3098)
IUPAC Name 
sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Manual XrefsDatabases
D95255KEGG DRUG
16736924ChemSpider