CHEBI:230341 - Pregnanetriol 3a-O-b-D-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 Pregnanetriol 3a-O-b-D-glucuronide
ChEBI ID CHEBI:230341
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O9
Net Charge 0
Average Mass 512.640
Monoisotopic Mass 512.29853
InChI InChI=1S/C27H44O9/c1-13(28)27(34)11-8-18-16-5-4-14-12-15(6-9-25(14,2)17(16)7-10-26(18,27)3)35-24-21(31)19(29)20(30)22(36-24)23(32)33/h13-22,24,28-31,34H,4-12H2,1-3H3,(H,32,33)/t13?,14?,15?,16-,17+,18+,19+,20+,21-,22+,24?,25+,26+,27+/m1/s1
InChIKey DUXHVCKABSGLJH-UZIWTIOOSA-N
SMILES O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(CC3)CC(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)C)CC2)CC1)C)C(O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Pregnanetriol 3a-O-b-D-glucuronide (CHEBI:230341) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid