Chem
J-GLOBAL ID：200907035187830263   Nikkaji number：J15.973E

Vernodalin

ベルノダリン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C19H20O7
Molecular formula furigana： C19-H20-O7
Molecular weight： 360.362
InChI： InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1
InChI key： ZSXNBLOPYIJLQV-WSVVRNJXSA-N
SMILES： OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C
Systematic name  (3)：
  • 2-ヒドロキシメチルプロペン酸[(3aR,9aβ,9bα)-デカヒドロ-5aβ-ビニル-3,9-ビス(メチレン)-2,8-ジオキソ-2H-フロ[2,3-f][2]ベンゾピラン-4β-イル]
  • (1R,2R,6R,7S,9R)-9-エテニル-5,13-ジメチリデン-4,12-ジオキソ-3,11-ジオキサトリシクロ[7.4.0.02,6]トリデカン-7-イル 2-(ヒドロキシメチル)プロパ-2-エノアート
  • (1R,2R,6R,7S,9R)-9-ethenyl-5,13-dimethylidene-4,12-dioxo-3,11-dioxatricyclo[7.4.0.02,6]tridecan-7-yl 2-(hydroxymethyl)prop-2-enoate
Other name (3)：
  • ベルノダリン
  • Vernodalin
  • 2-Hydroxymethylpropenoic acid [(3aR,9aβ,9bα)-decahydro-5aβ-vinyl-3,9-bis(methylene)-2,8-dioxo-2H-furo[2,3-f][2]benzopyran-4β-yl] ester
CAS registry number： 21871-10-3
KEGG COMPOUND： C09576
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