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CHEBI:197044 - Calendulaglycoside E

ChEBI IDCHEBI:197044
ChEBI NameCalendulaglycoside E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O14
Net Charge0
Average Mass794.976
Monoisotopic Mass794.44526
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)
InChIKeyOFLDMHFCMNKHGN-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)
Calendulaglycoside E (CHEBI:197044) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0033174HMDB