基本情報
- CAS
12798-60-6- 標準SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2- InChIKey
GMISZFQPFDAPGI-JJYFIROESA-N- 分子式
- C30H26O12
- 平均分子量
- 578.5 g/mol
- 単同位体質量
- 578.14242626
概要
Procyanidin B8 is a proanthocyanidin that is (+)-catechin and ()-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a polyphenol, a proanthocyanidin, a biflavonoid and a hydroxyflavan. It is functionally related to a (+)-catechin and a (-)-epicatechin.
名称と識別子
- 優先名称
- Procyanidin B8
- IUPAC
- (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
- 現地名
- (2R,2'R,3S,3'R,4α)-3,3',4,4'-テトラヒドロ-2α,2'α-ビス(3,4-ジヒドロキシフェニル)-4,6'-ビ[2H-1-ベンゾピラン]-3,3',5,5',7,7'-ヘキサオール
- 英語名
- CATECHIN-(4ALPHA->6)-EPICATECHIN
- 分子式
- C30H26O12
- 分子量
- 578.52
名称と別名
Procyanidin B812798-60-6CHEBI:75618catechin-(4alpha->6)-epicatechin(2r,2'r,3s,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,6'-bichromene-3,3',5,5',7,7'-hexolRefChem:176138Catechin(4a->6) epicatechinProcyanidol B8KW4926C35LUNII-KW4926C35L(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(+)-Catechin-(4alpha-6)-(-)-epicatechin
名称をさらに表示
(2R,2'R,3S,3'R,4α)-3,3',4,4'-テトラヒドロ-2α,2'α-ビス(3,4-ジヒドロキシフェニル)-4,6'-ビ[2H-1-ベンゾピラン]-3,3',5,5',7,7'-ヘキサオールプロシアニジンB8(2R,2'R,3S,3'R,4α)-3,3',4,4'-Tetrahydro-2α,2'α-bis(3,4-dihydroxyphenyl)-4,6'-bi[2H-1-benzopyran]-3,3',5,5',7,7'-hexol
(2R,2'R,3S,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro(4,6'-bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol(4,6'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3S,3'R,4R)-(2R,2'R,3S,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro[4,6'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol[4,6'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3S,3'R,4R)-CHEMBL451115SCHEMBL28938040DTXSID701028816Catechin-(4.alpha.-->6)epicatechin
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 221 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 12
- 回転可能結合数
- 3
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 925
物理化学的性質
- 沸点
- 1009.6 · 1009.6±65.0 °C(Predicted)
- 比重(密度)
- 1.705 · 1.705±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.29 · 9.29±0.60(Predicted)
化学と産業
サプライヤー2 社
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
TransMIT GmbH PlantMetaChem+49-172-1024293 · [email protected]
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