이소베타닌
Isobetanin
기본 정보
- CAS
15121-53-6- 표준 SMILES
O=C(O)C1=N[C@@H](C(=O)O)CC(/C=C/N2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)=C1- InChIKey
CTMLKIKAUFEMLE-DLTLVQJYSA-N- 분자식
- C24H26N2O13
- 평균 분자량
- 550.5 g/mol
- 단동위원소 질량
- 550.14348889
개요
(15R)-Betanin has been reported in Chenopodium formosanum with data available.
이름 및 식별자
- 우선 이름
- Isobetanin
- IUPAC
- (2R)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
- 현지명
- 이소베타닌
- 영어명
- ISOBETANIN
- 분자식
- C24H26N2O13
- 분자량
- 550.47
이름 및 동의어
(15R)-Betanin0VS94L9GQ0UNII-0VS94L9GQ0Isobetanidin 5-beta-D-glucopyranoside15121-53-6ISOBETANIDIN 5-.BETA.-D-GLUCOPYRANOSIDE2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,S*))-2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-((2S)-2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (2R)-2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-(2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid(2R)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
물성
구조 계산 물성
- XLogP
- -1.3
- 극성 표면적
- 247 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,060
물리화학적 성질
- 끓는 점
- 983.5 · 983.5±75.0 °C(Predicted)
- 밀도
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.27 · -2.27±0.40(Predicted)
화학 및 산업
응용 분야
용도Isobetanin is a betacyanin that was shown to enhance vitexin-2-O-xyloside mediated inhibition of proliferation of T24 bladder cancer cells.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…