4-Demethylsimmondsin 2'-ferulate (CHEBI:180515)

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CHEBI:180515 - 4-Demethylsimmondsin 2'-ferulate

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ChEBI ID	CHEBI:180515
ChEBI Name	4-Demethylsimmondsin 2'-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)O[C@H]2[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@@H](O)/C3=C\C#N)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O
InChI	InChI=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-/t15-,17+,18-,20+,21+,22-,23+,24-,25-/m1/s1
InChIKey	RSANRMXIULPPSK-YTUJPKJZSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	feces (BTO:0000440)	MetaboLights (MTBLS3233)

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'-ferulate (CHEBI:180515) is a hydroxycinnamic acid (CHEBI:24689)

IUPAC Name
[(2R,3R,4S,5S,6R)-2-[(1R,2E,3S,4R,5S)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate