Chem
J-GLOBAL ID：200907071830215918   Nikkaji number：J55.717J

Picrotin

ピクロチン
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： C15H18O7
Molecular formula furigana： C15-H18-O7
Molecular weight： 310.302
InChI： InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
InChI key： RYEFFICCPKWYML-QCGISDTRSA-N
SMILES： CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C
Systematic name  (3)：
  • (1aR,8aS,9S)-1aβ,2,2a,6,6aα,8b-ヘキサヒドロ-2aα-ヒドロキシ-9-(1-ヒドロキシ-1-メチルエチル)-8bα-メチル-3α,6α-メタノ-8H-1,5,7-トリオキサシクロペンタ[ij]シクロプロパ[a]アズレン-4,8(3H)-ジオン
  • (1R,3R,5S,8S,9R,12S,13R,14S)-1-ヒドロキシ-14-(2-ヒドロキシプロパン-2-イル)-13-メチル-4,7,10-トリオキサペンタシクロ[6.4.1.19,12.03,5.05,13]テトラデカン-6,11-ジオン
  • (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Other name (3)：
  • ピクロチン
  • Picrotin
  • (1aR,8aS,9S)-1aβ,2,2a,6,6aα,8b-Hexahydro-2aα-hydroxy-9-(1-hydroxy-1-methylethyl)-8bα-methyl-3α,6α-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione
CAS registry number： 21416-53-5
Regulation number (1)：
  • TJ8800000
KEGG COMPOUND： C09528
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