기본 정보
- CAS
78392-25-3- 표준 SMILES
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2- InChIKey
ZYDDITZPGFXQSD-SMSOEIQDSA-N- 분자식
- C30H26O13
- 평균 분자량
- 594.5 g/mol
개요
(+)-gallocatechin-(4alpha->8)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha8)-linkage. 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 (+)-gallocatechin.
이름 및 식별자
- 우선 이름
- (+)-Gallocatechin-(4alpha->8)-(+)-catechin
- IUPAC
- (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
- 현지명
- 갈로카테킨-(4α→8)-카테킨
- 영어명
- Gallocatechin-(4α→8)-catechin
- 분자식
- C30H26O13
- 분자량
- 594.52
이름 및 동의어
(+)-gallocatechin-(4alpha->8)-(+)-catechinCHEBI:75664(2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolRefChem:934616SCHEMBL29985642gallocatechin-(4alpha->8)-catechinQ27145459(2R,2'R,3S,3'S,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol갈로카테킨-(4α→8)-카테킨Prodelphinidin CCatechin-(4α→8)-gallocatechin
이름 더 보기
Gallocatechin-(4α→8)-catechin(2R,2'R,3S,3'S,4α)-3,3',4,4'-Tetrahydro-2'-(3,4-dihydroxyphenyl)-2α-(3,4,5-trihydroxyphenyl)-4,8'-bi[2H-1-benzopyran]-3,3',5,5',7,7'-hexol[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(3,4,5-trihydroxyphenyl)-, (2R,2'R,3S,3'S,4S)-
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 241 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 945
물리화학적 성질
- 녹는점
- 212 · 212-213 °C (decomp)
- 끓는 점
- 909 · 909.0±65.0 °C(Predicted)
- 밀도
- 1.761 · 1.761±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.02 · 9.02±0.15(Predicted)
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