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CHEBI:197003 - Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]

ChEBI IDCHEBI:197003
ChEBI NameQuillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H72O20
Net Charge0
Average Mass957.073
Monoisotopic Mass956.46169
SMILESCC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1
InChIInChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)
InChIKeyKUOJCJXXMJCHIN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
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)
Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] (CHEBI:197003) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[(8a-carboxy-4-ormyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0033406HMDB