기본 정보
- CAS
108789-18-0- 표준 SMILES
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OC- InChIKey
UFOVAZLPOLBVGA-MVVLSVRYSA-N- 분자식
- C25H32O12
- 평균 분자량
- 524.5 g/mol
- 단동위원소 질량
- 524.18937645
개요
Isoligustroside has been reported in Fraxinus formosana, Fraxinus malacophylla, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Isoligustroside
- IUPAC
- 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
이름 및 동의어
Isoligustroside108789-18-02-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate2H-Pyran-4-acetic acid, 3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-((2-(4-hydroxyphenyl)ethoxy)carbonyl)-, methyl ester, (2S-(2alpha,3E,4beta))-2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylateRefChem:149486
데이터베이스 식별자
- CAS
108789-18-0- PubChem CID
- 6442863
- Nikkaji
- J510.899C
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 181 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 834
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