기본 정보
- CAS
79620-69-2- 표준 SMILES
COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O- InChIKey
ISQXIVZPNCPLCO-JLYUAXMOSA-O- 분자식
- C79H91O45+
- 평균 분자량
- 1,760.5 g/mol
- 단동위원소 질량
- 1,759.4832358
이름 및 식별자
- 우선 이름
- Heavenly blue anthocyanin
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
이름 및 동의어
Heavenly blue anthocyanin79620-69-2Peonidin 3-(2-(6-(3-(glucosyl)caffeoyl)glucosyl)-6-(4-(6-(3-(glucosyl)caffeoyl)glucosyl)caffeoyl)glucoside) 5-glucosideRefChem:145399((3S,4S,6S)-3,4-dihydroxy-6-(7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-((4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-3-yl)oxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate[(3S,4S,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
물성
구조 계산 물성
- 극성 표면적
- 706 Ų
- 수소 결합 공여자 수
- 25
- 수소 결합 수용자 수
- 44
- 회전 가능 결합 수
- 32
- 무거운 원자 수
- 124
- 형식 전하
- 1
- 복잡도
- 3,420
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…