CHEBI:181245 - [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

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ChEBI Name [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
ChEBI ID CHEBI:181245
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H60O12
Net Charge 0
Average Mass 684.864
Monoisotopic Mass 684.40848
InChI InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
InChIKey RCCBGOMNZWYBTJ-UHFFFAOYSA-N
SMILES OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC(O)C(O)C(O)(C)C)C)C)C)CCC3C(C(O)C1)(C)C(OC6OC(C(O)C(O)C6O)CO)=O
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CHEBI:181245) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Manual Xref Database
22370163 ChemSpider
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