(+)-Catechin 3-Gallate
기본 정보
- CAS
25615-05-8- 표준 SMILES
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
LSHVYAFMTMFKBA-PZJWPPBQSA-N- 분자식
- C22H18O10
- 평균 분자량
- 442.4 g/mol
- 단동위원소 질량
- 442.08999677
개요
(+)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a polyphenol, a gallate ester and a member of flavans. It is functionally related to a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate.
이름 및 식별자
- 우선 이름
- (+)-Catechin 3-Gallate
- IUPAC
- [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
- 영어명
- Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
- 분자식
- C22H18O10
- 분자량
- 442.37
이름 및 동의어
(+)-Catechin 3-Gallate25615-05-8Catechin gallate, (+)-78OW2GLG8QBenzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl esterDTXSID501314340RefChem:590932DTXCID701744145catechin gallate(+)-Catechin gallatecatechin-3-o-gallateCatechin 3-O-gallate
이름 더 보기
CHEBI:76132(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoateCatechin 3-gallateepicatechin-3-O-gallateEpigallo Catechin GallateUNII-78OW2GLG8QXEG
데이터베이스 식별자
- CAS
25615-05-8- PubChem CID
- 5276454
- DTXSID
DTXSID501314340- ChEMBL
CHEMBL483083- ChEBI
CHEBI:76132- UNII
- 78OW2GLG8Q
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 177 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 649
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
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