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CHEBI:192064 - 3-Demethylsimmondsin 2'-(Z)-ferulate

ChEBI IDCHEBI:192064
ChEBI Name3-Demethylsimmondsin 2'-(Z)-ferulate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31NO12
Net Charge0
Average Mass537.518
Monoisotopic Mass537.18463
SMILESCOc1cc(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O)ccc1O
InChIInChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-
InChIKeyRSANRMXIULPPSK-LNPZZTDESA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-Demethylsimmondsin 2'-(Z)-ferulate (CHEBI:192064) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[2-[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0034774HMDB