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CHEBI:167915 - Deoxyloganic acid

ChEBI IDCHEBI:167915
ChEBI NameDeoxyloganic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O9
Net Charge0
Average Mass360.359
Monoisotopic Mass360.14203
SMILESCC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)
InChIKeyDSXFHNSGLYXPNG-UHFFFAOYSA-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)
Deoxyloganic acid (CHEBI:167915) is a glycoside (CHEBI:24400)
Deoxyloganic acid (CHEBI:167915) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Manual XrefsDatabases
3687785ChemSpider
HMDB0037028HMDB