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CHEBI:186636 - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid

ChEBI IDCHEBI:186636
ChEBI Name(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O10
Net Charge0
Average Mass568.704
Monoisotopic Mass568.32475
SMILES[H][C@@]12C[C@H](OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28?,29+,30-/m1/s1
InChIKeyGDNGOAUIUTXUES-RWDHRDFGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid (CHEBI:186636) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name 
(2S,3S,4S,5R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
13628354ChemSpider
HMDB0002430HMDB
LMST05010052LIPID MAPS