CHEBI:88727 - Estriol 3-sulfate 16-glucuronide

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ChEBI Name Estriol 3-sulfate 16-glucuronide
ChEBI ID CHEBI:88727
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H32O12S
Net Charge 0
Average Mass 544.571
Monoisotopic Mass 544.16145
InChI InChI=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
InChIKey ATNWFRGUDKUYOG-SUPAOECSSA-N
SMILES S(OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O)[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C4)(CC3)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood (UBERON:0000178). See: PubMed
Homo sapiens (NCBI:txid9606) Found in amniotic fluid (BTO:0000068). See: PubMed
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing Estriol 3-sulfate 16-glucuronide (CHEBI:88727) is a steroid saponin (CHEBI:61655)
Synonyms Sources
(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-Glucopyranosiduronic acid HMDB
(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-Glucopyranosiduronic acid HMDB
(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 acid HMDB
Estriol 3-sulfate 16-glucuronoside HMDB
Estriol 3-sulfate 16alpha-glucuronide HMDB
Estriol 3-sulfate 16alpha-glucuronoside HMDB
Estriol 3-sulphate 16-glucuronide HMDB
Estriol 3-sulphate 16-glucuronoside HMDB
Estriol 3-sulphate 16alpha-glucuronide HMDB
Estriol 3-sulphate 16alpha-glucuronoside HMDB
Manual Xrefs Databases
Beta-D-Glucuronides MetaCyc
HMDB0010356 HMDB
View more database links
Registry Number Type Source
4661-65-8 CAS Registry Number KEGG COMPOUND
Citation Waiting for Citations Type Source
2994907 PubMed citation Europe PMC