4-Demethylsimmondsin 2'-(E)-ferulate (CHEBI:191582)

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CHEBI:191582 - 4-Demethylsimmondsin 2'-(E)-ferulate

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ChEBI ID	CHEBI:191582
ChEBI Name	4-Demethylsimmondsin 2'-(E)-ferulate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H31NO12
Net Charge	0
Average Mass	537.518
Monoisotopic Mass	537.18463
SMILES	COc1cc(/C=C/C(=O)OC2C(OC3CC(O)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O)ccc1O
InChI	InChI=1S/C25H31NO12/c1-34-17-9-12(3-5-14(17)28)4-6-19(30)38-24-22(33)21(32)18(11-27)37-25(24)36-16-10-15(29)23(35-2)20(31)13(16)7-8-26/h3-7,9,15-16,18,20-25,27-29,31-33H,10-11H2,1-2H3/b6-4+,13-7-
InChIKey	KZBHGKPXLHDZDW-VKIZFATHSA-N

Species of Metabolite	Component	Source	Comments
Ulmus parvifolia (ncbitaxon:63058)
	bark (BTO:0001301)	MetaboLights (MTBLS4572)
	seed (BTO:0001226)	MetaboLights (MTBLS4572)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	4-Demethylsimmondsin 2'-(E)-ferulate (CHEBI:191582) is a hydroxycinnamic acid (CHEBI:24689)

IUPAC Name
[2-[(2E)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Manual Xrefs	Databases
HMDB0034773	HMDB