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CHEBI:178108 - 5β-androstane-3α,17α-diol-11-one-17β-carboxylate 3-O-(3-sulfo-β-D-glucuronide)(3−)

ChEBI IDCHEBI:178108
ChEBI Name5β-androstane-3α,17α-diol-11-one-17β-carboxylate 3-O-(3-sulfo-β-D-glucuronide)(3−)
Stars
ASCII Name5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(3-sulfo-beta-D-glucuronide)(3-)
DefinitionA steroid glucuronide anion that is the conjugate base of 5β-androstane-3α,17α-diol-11-one-17β-carboxylate 3-O-(3-sulfo-β-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC26H35O14S
Net Charge-3
Average Mass603.619
Monoisotopic Mass603.17640
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)[O-])[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O)C2
InChIInChI=1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/p-3/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1
InChIKeySZRSGILSSQWABQ-GVGHDQGYSA-K
ChEBI Ontology
Outgoing Relation(s)
5β-androstane-3α,17α-diol-11-one-17β-carboxylate 3-O-(3-sulfo-β-D-glucuronide)(3−) (CHEBI:178108) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
3α,17α-dihydroxy-5β-androstane-11-one-17β-carboxylate 3-O-(3-sulfo-β-D-glucuronate)UniProt
Citations