3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
기본 정보
- 표준 SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
MVIFHGNGLIHLJI-ICFZXNGXSA-O- 분자식
- C66H75O39+
- 평균 분자량
- 1,492.3 g/mol
- 단동위원소 질량
- 1,491.387999
개요
Ternatin A 3 has been reported in Clitoria ternatea with data available.
이름 및 식별자
- 우선 이름
- 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
- IUPAC
- 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
이름 및 동의어
SCHEMBL31147087
데이터베이스 식별자
- Nikkaji
- J866.374B
물성
구조 계산 물성
- 극성 표면적
- 614 Ų
- 수소 결합 공여자 수
- 21
- 수소 결합 수용자 수
- 38
- 회전 가능 결합 수
- 28
- 무거운 원자 수
- 105
- 형식 전하
- 1
- 복잡도
- 2,700
관련 반응
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