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CHEBI:88888 - 3-Sulfodeoxycholic acid

ChEBI IDCHEBI:88888
ChEBI Name3-Sulfodeoxycholic acid
Stars
DownloadsMolfile
FormulaC23H38O7S
Net Charge0
Average Mass458.617
Monoisotopic Mass458.23382
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)C4[C@@H]([C@H](C)CCC(=O)O)CC[C@]43[H])[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C2
InChIInChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22?,23+/m1/s1
InChIKeyWSBVSABEAXNERB-JNLBVXOESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) faeces (UBERON:0001988) PubMed (22664055)
ChEBI Ontology
Outgoing Relation(s)
3-Sulfodeoxycholic acid (CHEBI:88888) is a steroid sulfate (CHEBI:16158)
Synonyms  Source
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acidHMDB
Deoxycholic acid 3-sulfateHMDB
Deoxycholic acid 3-sulphateHMDB
Manual XrefsDatabases
HMDB0002504HMDB
Registry NumbersSources
CAS:67030-48-2KEGG COMPOUND
Citations