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CHEBI:88727 - Estriol 3-sulfate 16-glucuronide

ChEBI IDCHEBI:88727
ChEBI NameEstriol 3-sulfate 16-glucuronide
Stars
DownloadsMolfile
FormulaC24H32O12S
Net Charge0
Average Mass544.575
Monoisotopic Mass544.16145
SMILES[H][C@@]12CCc3cc(OS(=O)(=O)O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@H](OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]21[H]
InChIInChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
InChIKeyATNWFRGUDKUYOG-SUPAOECSSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
amniotic fluid (BTO:0000068) PubMed (2994907)
urine (BTO:0001419) PubMed (2994907)
blood (UBERON:0000178) PubMed (2994907)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Estriol 3-sulfate 16-glucuronide (CHEBI:88727) is a steroid saponin (CHEBI:61655)
Synonyms  Source
(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-Glucopyranosiduronic acidHMDB
(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-Glucopyranosiduronic acidHMDB
Estriol 3-sulfate 16alpha-glucuronideHMDB
Estriol 3-sulfate 16alpha-glucuronosideHMDB
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acidHMDB
Estriol 3-sulphate 16-glucuronosideHMDB
Manual XrefsDatabases
Beta-D-GlucuronidesMetaCyc
HMDB0010356HMDB
Registry NumbersSources
CAS:4661-65-8KEGG COMPOUND
Citations