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CHEBI:168009 - 6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

ChEBI IDCHEBI:168009
ChEBI Name6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O12
Net Charge0
Average Mass518.556
Monoisotopic Mass518.23633
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+
InChIKeyWGPMCTNBJPAHNW-AATRIKPKSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside] (CHEBI:168009) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
4-[(E)-3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
HMDB0029773HMDB