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CHEBI:89499 - Ursodeoxycholic acid 3-sulfate

ChEBI IDCHEBI:89499
ChEBI NameUrsodeoxycholic acid 3-sulfate
Stars
DownloadsMolfile
FormulaC24H40O7S
Net Charge0
Average Mass472.644
Monoisotopic Mass472.24947
SMILES[H][C@]12CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]3([H])[C@]1([H])[C@@H](O)CC1C[C@@H](OS(=O)(=O)O)CC[C@@]12C
InChIInChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyWHMOBEGYTDWMIG-ROKSHQGPSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
faeces (UBERON:0001988) PubMed (22664055)
blood (UBERON:0000178) Article (Geigy Scientific Tables, 8th Rev edition, pp. 165-177. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.)
ChEBI Ontology
Outgoing Relation(s)
Ursodeoxycholic acid 3-sulfate (CHEBI:89499) is a steroid (CHEBI:35341)
Synonyms  Source
(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oic acidHMDB
(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oateHMDB
(4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acidHMDB
Ursodeoxycholic acid 3-sulphateHMDB
Manual XrefsDatabases
HMDB0002642HMDB
Registry NumbersSources
CAS:68780-73-4KEGG COMPOUND
Citations