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CHEBI:89060 - Chenodeoxycholic acid 3-sulfate

ChEBI IDCHEBI:89060
ChEBI NameChenodeoxycholic acid 3-sulfate
Stars
DownloadsMolfile
FormulaC24H40O7S
Net Charge0
Average Mass472.644
Monoisotopic Mass472.24947
SMILES[H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
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-BSWAIDMHSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood (UBERON:0000178) Article (Geigy Scientific Tables, 8th Rev edition, pp. 165-177. Edited by Cornelius Lentner.)
faeces (UBERON:0001988) PubMed (22664055)
ChEBI Ontology
Outgoing Relation(s)
Chenodeoxycholic acid 3-sulfate (CHEBI:89060) is a steroid (CHEBI:35341)
Chenodeoxycholic acid 3-sulfate (CHEBI:89060) is conjugate acid of chenodeoxycholate 3-sulfate(2−) (CHEBI:234532)
Incoming Relation(s)
chenodeoxycholate 3-sulfate(2−) (CHEBI:234532) is conjugate base of Chenodeoxycholic acid 3-sulfate (CHEBI:89060)
Synonyms  Source
3-Sulfochenodeoxycholic acidHMDB
Chenodeoxycholic acid 3a-sulphateHMDB
3-SulfochenodeoxycholateHMDB
Chenodeoxycholic acid 3a-sulfateHMDB
Chenodeoxycholic acid 3-sulphateHMDB
(4R)-4-[(1S,2S,5R,7R,9R,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
Manual XrefsDatabases
HMDB0002586HMDB
Registry NumbersSources
CAS:59132-32-0KEGG COMPOUND
Citations