CHEBI:171734 - Calenduloside G methyl ester

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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 Calenduloside G methyl ester
ChEBI ID CHEBI:171734
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H68O14
Net Charge 0
Average Mass 809.003
Monoisotopic Mass 808.46091
InChI InChI=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)
InChIKey LZWQMJKDWBMYDJ-UHFFFAOYSA-N
SMILES O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C(OC)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing 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 Xref Database
HMDB0041018 HMDB
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