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CHEBI:171734 - Calenduloside G methyl ester

ChEBI IDCHEBI:171734
ChEBI NameCalenduloside G methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H68O14
Net Charge0
Average Mass809.003
Monoisotopic Mass808.46091
SMILESCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)
InChIKeyLZWQMJKDWBMYDJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
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)
Calenduloside G methyl ester (CHEBI:171734) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
10-[3,5-dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
HMDB0041018HMDB