Chem
J-GLOBAL ID：200907031199375302   Nikkaji number：J16.724J

Cnicin

クニシン
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： C20H26O7
Molecular formula furigana： C20-H26-O7
Molecular weight： 378.421
InChI： InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1
InChI key： ZTDFZLVUIVPZDU-QGNHJMHWSA-N
SMILES： C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO)/CO
Systematic name  (1)：
  • (3R)-3,4-ジヒドロキシ-2-メチレン酪酸(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-オクタヒドロ-10-(ヒドロキシメチル)-6-メチル-3-メチレン-2-オキソシクロデカ[b]フラン-4-イル
Other name (3)：
  • クニシン
  • Cnicin
  • (3R)-3,4-Dihydroxy-2-methylenebutyric acid (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CAS registry number： 24394-09-0
Regulation number (1)：
  • EINECS2462218
KEGG COMPOUND： C09362
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