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CHEBI:228848 - Ajugol

ChEBI IDCHEBI:228848
ChEBI NameAjugol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H24O9
Net Charge0
Average Mass348.348
Monoisotopic Mass348.14203
SMILES[H][C@]12[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]1([H])[C@H](O)C[C@]2(C)O
InChIInChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
InChIKeyVELYAQRXBJLJAK-XKKWFBPMSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Ajugol (CHEBI:228848) is a glycoside (CHEBI:24400)
Ajugol (CHEBI:228848) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
4884665ChemSpider