기본 정보
- CAS
54835-98-2- 표준 SMILES
O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
UNTKZTADYPALEE-RKLFNRSMSA-N- 분자식
- C28H26O14
- 평균 분자량
- 586.5 g/mol
- 단동위원소 질량
- 586.1322555
개요
Prunin 6''-O-gallate is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a member of 4'-hydroxyflavanones, a beta-D-glucoside, a gallate ester, a dihydroxyflavanone, a monosaccharide derivative and a flavanone glycoside.
이름 및 식별자
- 우선 이름
- (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-one
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
이름 및 동의어
DTXSID90110351954835-98-2RefChem:934758DTXCID201535199(2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-onePrunin 6''-O-gallateSCHEMBL30578161CHEBI:73787Q271441095,7,4'-trihydroxyflavanone 7-O-glucoside-6"-O-gallate(2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
데이터베이스 식별자
- CAS
54835-98-2- PubChem CID
- 71728355
- DTXSID
DTXSID901103519- ChEBI
CHEBI:73787
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 233 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 930
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