CHEBI:191657 - 1,2-Disinapoylgentiobiose

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 1,2-Disinapoylgentiobiose
ChEBI ID CHEBI:191657
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H42O19
Net Charge 0
Average Mass 754.691
Monoisotopic Mass 754.23203
InChI InChI=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
InChIKey MBGNTECDWBKCKH-HXDPBKTRSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
82964808 ChemSpider
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