基本情報
- CAS
97465-73-1- 標準SMILES
COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O- InChIKey
FITCDKVKQIBVRK-UHFFFAOYSA-N- 分子式
- C32H38O12
- 平均分子量
- 614.6 g/mol
- 単同位体質量
- 614.23632664
概要
Buddlenol C is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a primary alcohol, a polyphenol, a secondary alcohol, a furofuran, a dimethoxybenzene and a guaiacyl lignin. It is functionally related to a syringaresinol and a guaiacylglycerol.
名称と識別子
- 優先名称
- 2-(2,6-Dimethoxy-4-(tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)phenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol
- IUPAC
- 2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
- 現地名
- 2-[2,6-ジメトキシ-4-[テトラヒドロ-4-(4-ヒドロキシ-3,5-ジメトキシフェニル)-1H,3H-フロ[3,4-c]フラン-1-イル]フェノキシ]-1-(4-ヒドロキシ-3-メトキシフェニル)-1,3-プロパンジオール
- 英語名
- 2-[2,6-Dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol
- 分子式
- C32H38O12
- 分子量
- 0
名称と別名
Buddlenol Cguaiacylglycerol beta-syringaresinol ether97465-73-1CHEBI:86635DTXSID2011004952-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-[2,6-Dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol2-(2,6-Dimethoxy-4-(tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)phenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol2-(4-(3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxy-phenoxy)-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol2-(4-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-[4-[3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 155 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 12
- 回転可能結合数
- 12
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 852
化学と産業
補足説明
定義ChEBI: A guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana.
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