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CHEBI:230341 - Pregnanetriol 3a-O-b-D-glucuronide

ChEBI IDCHEBI:230341
ChEBI NamePregnanetriol 3a-O-b-D-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O9
Net Charge0
Average Mass512.640
Monoisotopic Mass512.29853
SMILESCC(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=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
InChIKeyDUXHVCKABSGLJH-UZIWTIOOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
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