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CHEBI:229172 - Methyl-3-O-beta-D-glucopyranosyl polygalacate

ChEBI IDCHEBI:229172
ChEBI NameMethyl-3-O-beta-D-glucopyranosyl polygalacate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H60O11
Net Charge0
Average Mass680.876
Monoisotopic Mass680.41356
SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(CO)C4CCC3(C)C1(C)CC2O
InChIInChI=1S/C37H60O11/c1-32(2)12-13-37(31(45)46-7)20(14-32)19-8-9-24-33(3)15-21(40)29(48-30-28(44)27(43)26(42)22(17-38)47-30)34(4,18-39)23(33)10-11-35(24,5)36(19,6)16-25(37)41/h8,20-30,38-44H,9-18H2,1-7H3/t20?,21?,22-,23?,24?,25?,26-,27+,28-,29?,30+,33?,34?,35?,36?,37?/m1/s1
InChIKeyZRFXBWYDLDSWMT-ZRADNITFSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
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)
Methyl-3-O-beta-D-glucopyranosyl polygalacate (CHEBI:229172) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
methyl 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Manual XrefsDatabases
10142547ChemSpider