CHEBI:228311 - 3,6'-Disinapoyl sucrose

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3,6'-Disinapoyl sucrose
ChEBI ID CHEBI:228311
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H42O19
Net Charge 0
Average Mass 754.691
Monoisotopic Mass 754.23203
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
SMILES O1C(OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)(C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C1CO)CO
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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
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