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CHEBI:191657 - 1,2-Disinapoylgentiobiose

ChEBI IDCHEBI:191657
ChEBI Name1,2-Disinapoylgentiobiose
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H42O19
Net Charge0
Average Mass754.691
Monoisotopic Mass754.23203
SMILESCOc1cc(/C=C/C(=O)OC2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+/t21-,22-,27-,28-,29+,30+,31-,32-,33-,34?/m1/s1
InChIKeyMBGNTECDWBKCKH-HXDPBKTRSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
1,2-Disinapoylgentiobiose (CHEBI:191657) has functional parent hydroxycinnamic acid (CHEBI:24689)
1,2-Disinapoylgentiobiose (CHEBI:191657) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
82964808ChemSpider