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CHEBI:187613 - Pandaroside B

ChEBI IDCHEBI:187613
ChEBI NamePandaroside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H54O10
Net Charge0
Average Mass634.807
Monoisotopic Mass634.37170
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C([C@H](C)CC(=O)[C@H](CC)C(C)C)=C(O)C(=O)[C@]34[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1
InChIKeyNRXAOKUYKSNYAW-HDRDTERVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Pandaroside B (CHEBI:187613) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
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