CHEBI:178095 - 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−)

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ChEBI Name 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−)
ChEBI ID CHEBI:178095
ChEBI ASCII Name 17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate (2-)
Definition A steroid glucuronide anion that is the conjugate base of 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Nevila Nouspikel
Supplier Information
Download Molfile XML SDF
Formula C24H30O11S
Net Charge -2
Average Mass 526.550
Monoisotopic Mass 526.15198
InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey XZXBPAODZJETKT-QXYWQCSFSA-L
SMILES O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
ChEBI Ontology
Outgoing 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−) (CHEBI:178095) is a steroid glucosiduronic acid anion (CHEBI:136637)
Synonym Source
17β-estradiol 3-O-(β-D-glucuronate) 17-sulfate UniProt
Citation Waiting for Citations Type Source
23269668 PubMed citation SUBMITTER