기본 정보
- CAS
637004-63-8- 표준 SMILES
O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O- InChIKey
ZRZNGKWFMIBYEF-DLSLMLROSA-N- 분자식
- C21H18O16S
- 평균 분자량
- 558.4 g/mol
- 단동위원소 질량
- 558.03155566
개요
Theograndin II is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a monosaccharide sulfate and a glycosyloxyflavone. It is functionally related to a hypolaetin.
이름 및 식별자
- 우선 이름
- Theograndin Ii
- IUPAC
- (2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
이름 및 동의어
Theograndin IIAD5X9U279A637004-63-8CHEBI:66218Hypolaetin 8-O-beta-D-glucuronopyranoside 3''-O-sulfatebeta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, 3-(hydrogen sulfate)(2S,3R,4S,5R,6S)-6-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-8-YL)OXY-3,5-DIHYDROXY-4-SULFOOXYOXANE-2-CARBOXYLIC ACID(2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acidRefChem:51698UNII-AD5X9U279ACHEMBL466583Q27134756
이름 더 보기
hypolaetin-8-O-beta-D-glucuronopyranoside-3''-O-sulfateHYPOLAETIN 8-O-.BETA.-D-GLUCURONIDE 3''-O-SULFATEHYPOLAETIN 8-O-.BETA.-D-GLUCURONOPYRANOSIDE 3''-O-SULFATE5,7,3',4'-tetrahydroxyflavone-8-O-beta-D-glucopyranoside-3''-O-sulfate.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL, 3-(HYDROGEN SULFATE)2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl 3-O-sulfo-beta-D-glucopyranosiduronic acid
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 275 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,040
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