CHEBI:191739 - Procyanidin B3 7-glucoside

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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 Procyanidin B3 7-glucoside
ChEBI ID CHEBI:191739
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H36O17
Net Charge 0
Average Mass 740.667
Monoisotopic Mass 740.19525
InChI InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
InChIKey JQKHCULJNVYRGT-XOLODHEFSA-N
SMILES O1[C@@H]([C@@H](O)[C@](C=2C=3O[C@@H]([C@@H](O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)(C=5C1=CC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC5O)[H])C7=CC(O)=C(O)C=C7
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing Procyanidin B3 7-glucoside (CHEBI:191739) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Manual Xrefs Databases
10270302 ChemSpider
HMDB0039099 HMDB
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