CHEBI:176154 - 3-alpha-Androstanediol glucuronide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-alpha-Androstanediol glucuronide
ChEBI ID CHEBI:176154
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H40O8
Net Charge 0
Average Mass 468.587
Monoisotopic Mass 468.27232
InChI InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,23-,24+,25+/m1/s1
InChIKey GYNWSIBKBBWJJW-PAXPDMBVSA-N
SMILES O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C
ChEBI Ontology
Outgoing 3-alpha-Androstanediol glucuronide (CHEBI:176154) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
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24850127 ChemSpider
LMST05010039 LIPID MAPS
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