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CHEBI:75653 - procyanidin B1 3'-O-gallate

ChEBI IDCHEBI:75653
ChEBI Nameprocyanidin B1 3'-O-gallate
Stars
ASCII Nameprocyanidin B1 3'-O-gallate
DefinitionA gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1.
Last Modified25 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC37H30O16
Net Charge0
Average Mass730.631
Monoisotopic Mass730.15338
SMILESO=C(O[C@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/m0/s1
InChIKeyVLFKNLZNDSEVBZ-XOKZLUOPSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
procyanidin B1 3'-O-gallate (CHEBI:75653) has functional parent gallic acid (CHEBI:30778)
procyanidin B1 3'-O-gallate (CHEBI:75653) has functional parent procyanidin B1 (CHEBI:75633)
procyanidin B1 3'-O-gallate (CHEBI:75653) has role metabolite (CHEBI:25212)
procyanidin B1 3'-O-gallate (CHEBI:75653) is a biflavonoid (CHEBI:50128)
procyanidin B1 3'-O-gallate (CHEBI:75653) is a gallate ester (CHEBI:37576)
procyanidin B1 3'-O-gallate (CHEBI:75653) is a polyphenol (CHEBI:26195)
procyanidin B1 3'-O-gallate (CHEBI:75653) is a proanthocyanidin (CHEBI:26267)
IUPAC Name 
(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate
Synonym  Source
(−)-epicatechin-(4β→8)-(+)-catechin-3'-O-gallateChEBI
Registry NumbersSources
Reaxys:6765100Reaxys