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CHEBI:185498 - Quinoside D

ChEBI IDCHEBI:185498
ChEBI NameQuinoside D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74O18
Net Charge0
Average Mass927.091
Monoisotopic Mass926.48752
SMILES[H][C@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]1(C)C2=CCC2[C@@]3(C)CCC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)C3CC[C@]21C
InChIInChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,44+,45-,46-,47+/m1/s1
InChIKeyBAJBCZHVQXVBMJ-PQLKQRIHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Quinoside D (CHEBI:185498) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
153798ChemSpider
Registry NumbersSources
CAS:96990-19-1ChemIDplus