1.0 2010-04-08 22:12:26 UTC 2019-11-26 03:13:15 UTC FDB016450 Procyanidin B1 8-C-glucoside Isolated from rhubarb Rheum species Procyanidin B1 8-C-glucoside is found in green vegetables. 8-C-Glucopyranosylprocyanidin B1 8-Glucopyranosylprocyanidin B1 Procyanidin B1 8-C-glucoside C36H36O17 740.6608 740.195249726 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 105371-28-6 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1 JBDZOCOBUGXPJW-DFVINFJYSA-N belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Flavonoid 8-C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Benzene and substituted derivatives C-glycosyl compounds Catechols Chromones Dialkyl ethers Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Catechol Chromone Dialkyl ether Ether Flavone Flavonoid-8-c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 1.21 ALOGPS logs -2.80 ALOGPS solubility 1.17e+00 g/l ALOGPS logp 0.36 ChemAxon pka_strongest_acidic 8.6 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 740.6608 ChemAxon mono_mass 740.195249726 ChemAxon smiles OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 ChemAxon formula C36H36O17 ChemAxon inchi InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1 ChemAxon inchikey JBDZOCOBUGXPJW-DFVINFJYSA-N ChemAxon polar_surface_area 310.91 ChemAxon refractivity 179.63 ChemAxon polarizability 71.96 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 17 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 770237 Specdb::CMs 770238 Specdb::CMs 770239 Specdb::CMs 770240 Specdb::CMs 770241 Specdb::CMs 770242 Specdb::CMs 770243 Specdb::CMs 770244 Specdb::CMs 770245 Specdb::CMs 770246 Specdb::CMs 770247 Specdb::CMs 770248 Specdb::CMs 770249 Specdb::CMs 770250 Specdb::CMs 770251 Specdb::CMs 770252 Specdb::CMs 770253 Specdb::CMs 770254 Specdb::CMs 770255 Specdb::CMs 770256 Specdb::CMs 770257 Specdb::CMs 770258 Specdb::CMs 770259 Specdb::CMs 770260 Specdb::CMs 770261 Specdb::MsMs 67218 Specdb::MsMs 67219 Specdb::MsMs 67220 Specdb::MsMs 124971 Specdb::MsMs 124972 Specdb::MsMs 124973 Specdb::MsMs 2757012 Specdb::MsMs 2757013 Specdb::MsMs 2757014 Specdb::MsMs 2949222 Specdb::MsMs 2949223 Specdb::MsMs 2949224 HMDB37406 #<Reference:0x000055ce334d5d30> Green vegetables Unknown generic