3,6'-Disinapoyl sucrose (CHEBI:228311)

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CHEBI:228311 - 3,6'-Disinapoyl sucrose

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ChEBI ID	CHEBI:228311
ChEBI Name	3,6'-Disinapoyl sucrose
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C34H42O19
Net Charge	0
Average Mass	754.691
Monoisotopic Mass	754.23203
SMILES	COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
InChI	InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+
InChIKey	FHIJMQWMMZEFBL-KQQUZDAGSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	3,6'-Disinapoyl sucrose (CHEBI:228311) is a hydroxycinnamic acid (CHEBI:24689)

IUPAC Name
[3,4,5-trihydroxy-6-[4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Manual Xrefs	Databases
57487566	ChemSpider
HMDB0040838	HMDB