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

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ChEBI Name 5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide)(1−)
ChEBI ID CHEBI:178102
ChEBI ASCII Name 5beta-pregnane 3alpha,20alpha-diol 3-O-(beta-D-glucuronide)(1-)
Definition A 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.
Stars This entity has been manually annotated by a third party.
Submitter Nevila Nouspikel
Supplier Information
Download Molfile XML SDF
Formula C27H43O8
Net Charge -1
Average Mass 495.634
Monoisotopic Mass 495.29634
InChI InChI=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
InChIKey ZFFFJLDTCLJDHL-JQYCEVDMSA-M
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C
ChEBI Ontology
Outgoing 5β-pregnane 3α,20α-diol 3-O-(β-D-glucuronide)(1−) (CHEBI:178102) is a steroid glucosiduronic acid anion (CHEBI:136637)
Synonym Source
3α,20α-dihydroxy-5β-pregnane 3-O-(β-D-glucuronate) UniProt
Citation Waiting for Citations Type Source
23269668 PubMed citation SUBMITTER