기본 정보
- CAS
443908-19-8- 표준 SMILES
COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2CO)ccc1O- InChIKey
FHYQIQMSODIFCP-WARYXCEBSA-N- 분자식
- C20H20O7
- 평균 분자량
- 372.4 g/mol
개요
(2R,3S)-glycosmisic acid is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is functionally related to a trans-ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid.
이름 및 식별자
- 우선 이름
- (2R,3S)-glycosmisic acid
- IUPAC
- (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
- 현지명
- 글리코미신산
- 영어명
- Glycosmisic acid
- 분자식
- C20H20O7
- 분자량
- 372.37
이름 및 동의어
(2R,3S)-glycosmisic acid(2E)-3-[(2R,3S)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-2-propenoic aci(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acidspicatolignan B(E)-3-((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)acrylic acidorb1684566(-)-DCA CCHEBI:132245DTXSID701349456HY-N8153TN1701AKOS040760429
이름 더 보기
글리코미신산Citrate acidGlycosmisic acidGlycosmisic acid USP/EP/BPGlycosmisic acid(Spicatolignan B)2-(3-methoxy-4-hydroxyphenyl)-3-hydroxymethyl-5-trans-carboxymethylene-7-methoxy-2,3-dihydro-benzofuran(2E)-3-[(2R,3S)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-2-propenoic acid2-Propenoic acid, 3-[(2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, (2E)-
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 536
물리화학적 성질
- 끓는 점
- 576.4 · 576.4±50.0 °C(Predicted)
- 밀도
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.38 · 4.38±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
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