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CHEBI:187249 - Pandaroside A

ChEBI IDCHEBI:187249
ChEBI NamePandaroside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H64O15
Net Charge0
Average Mass796.948
Monoisotopic Mass796.42452
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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1
InChIKeyQPUIFPMHOWTNLK-UVKPFFOZSA-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 A (CHEBI:187249) 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-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
25051836ChemSpider