[(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
기본 정보
- 표준 SMILES
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O- InChIKey
YXVFBAYOVYYXKW-CMNYFAQISA-O- 분자식
- C53H57O26+
- 평균 분자량
- 1,110 g/mol
- 단동위원소 질량
- 1,109.31325836
개요
YXVFBAYOVYYXKW-CMNYFAQISA-O has been reported in Raphanus sativus with data available.
이름 및 식별자
- 우선 이름
- [(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- IUPAC
- [(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
물성
구조 계산 물성
- 극성 표면적
- 390 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 79
- 형식 전하
- 1
- 복잡도
- 1,980
관련 반응
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