CHEBI:187249 - Pandaroside A

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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 Pandaroside A
ChEBI ID CHEBI:187249
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H64O15
Net Charge 0
Average Mass 796.948
Monoisotopic Mass 796.42452
InChI InChI=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
InChIKey QPUIFPMHOWTNLK-UVKPFFOZSA-N
SMILES O([C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@@]4([C@](CC3)(C(=C(O)C4=O)[C@@H](CC(=O)[C@@H](C(C)C)CC)C)C)[H])(CC2)[H])[H])(CC1)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
25051836 ChemSpider
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