3-[[(2S,3S,4S,5R,6R)-6-[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
기본 정보
- 표준 SMILES
COc1cc(C=CC(=O)O[C@@H]2[C@@H](O[C@@H]3[C@@H](Oc4cc5c(O[C@H]6O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[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]3O)OC[C@@H](O)[C@H]2O)cc(OC)c1O- InChIKey
QRNIDVBVORPNBX-WSXZECFZSA-O- 분자식
- C61H67O34+
- 평균 분자량
- 1,344.2 g/mol
- 단동위원소 질량
- 1,343.35082564
개요
Cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside] has been reported in Arabidopsis thaliana with data available.
이름 및 식별자
- 우선 이름
- 3-[[(2S,3S,4S,5R,6R)-6-[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
- IUPAC
- 3-[[(2S,3S,4S,5R,6R)-6-[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
물성
구조 계산 물성
- 극성 표면적
- 513 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 33
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 95
- 형식 전하
- 1
- 복잡도
- 2,510
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