EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:178102 - 5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:178102
ChEBI Name5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide)(1−)
Stars
ASCII Name5beta-pregnane 3alpha,20alpha-diol 3-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC27H43O8
Net Charge-1
Average Mass495.633
Monoisotopic Mass495.29634
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)O)[C@@]1(C)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/p-1/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
InChIKeyZFFFJLDTCLJDHL-JQYCEVDMSA-M
ChEBI Ontology
Outgoing Relation(s)
5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide)(1−) (CHEBI:178102) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
3α,20α-dihydroxy-5β-pregnane 3-O-(β-D-glucuronate)UniProt
Citations