CHEBI:191691 - 6-Glucopyranosylprocyanidin B1

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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 6-Glucopyranosylprocyanidin B1
ChEBI ID CHEBI:191691
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O17
Net Charge 0
Average Mass 740.667
Monoisotopic Mass 740.19525
InChI InChI=1S/C36H36O17/c37-10-23-28(46)31(49)32(50)36(52-23)25-20(44)9-22-26(29(25)47)27(30(48)34(51-22)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-21(45)33(53-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,21,23,27-28,30-34,36-50H,7,10H2/t21-,23+,27-,28+,30+,31-,32+,33+,34+,36-/m0/s1
InChIKey VRCSTDIDMJHJBX-ZUVQFHENSA-N
SMILES O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C=3[C@@]([C@@H](O)[C@H](OC3C=C2O)C4=CC(O)=C(O)C=C4)(C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)[H])[H]
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 6-Glucopyranosylprocyanidin B1 (CHEBI:191691) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Manual Xrefs Databases
10270304 ChemSpider
HMDB0037404 HMDB
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