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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

ChEBI IDCHEBI:181245
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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O12
Net Charge0
Average Mass684.864
Monoisotopic Mass684.40848
SMILESCC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChIInChI=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
InChIKeyRCCBGOMNZWYBTJ-UHFFFAOYSA-N
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)
[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
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