8-Glucopyranosylprocyanidin B2
PubChem CID: 21637579
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| Compound Synonyms | 8-Glucopyranosylprocyanidin B2, 8-C-Glucopyranosylprocyanidin B2, CHEBI:191798, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-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,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 53.0 |
| Description | Isolated from Chinese cinnamon bark (Cinnamomum cassia) and Rheum species (rhubarb). Procyanidin B2 8-C-glucoside is found in chinese cinnamon, herbs and spices, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | -0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Proanthocyanidins |
| Molecular Formula | C36H36O17 |
| Inchi Key | JBDZOCOBUGXPJW-LYGYLKCLSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 8-C-Glucopyranosylprocyanidin B2, 8-Glucopyranosylprocyanidin B2, Procyanidin B2 8-C-glucoside |
| Substituent Name | Proanthocyanidin, Bi- and polyflavonoid skeleton, Flavonoid-8-c-glycoside, Flavonoid c-glycoside, Catechin, Hydroxyflavonoid, Flavan-3-ol, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Flavan, Glycosyl compound, C-glycosyl compound, 1-benzopyran, Benzopyran, Chromane, Resorcinol, 1,2-diphenol, Phenol, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 8-Glucopyranosylprocyanidin B2 |
| Kingdom | Organic compounds |
| Exact Mass | 740.195 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 740.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:fooddb_chem_all