Chem
J-GLOBAL ID：200907007472277710   Nikkaji number：J1.715.999B

Agallochin I

アガロキンI
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： C19H28O3
Molecular formula furigana： C19-H28-O3
Molecular weight： 304.430
InChI： InChI=1S/C19H28O3/c1-12-15-13(20)9-17-6-5-16(2,10-17)4-3-14(17)18(15)7-8-19(12,21)22-11-18/h5-6,12-15,20-21H,3-4,7-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,18+,19+/m1/s1
InChI key： GQIQHIKIDCFTCU-HKQJUHHRSA-N
SMILES： C[C@@H]1[C@@H]2[C@@H](O)C[C@@]34C[C@@](C)(CC[C@@H]3[C@]32CC[C@]1(O)OC3)C=C4
Systematic name  (3)：
  • 3,20-エポキシ-18-ノルベイエラ-15-エン-3α,6α-ジオール
  • (1S,2S,5R,8R,10S,11S,12R,13S)-5,12-ジメチル-14-オキサペンタシクロ[11.2.2.15,8.01,11.02,8]オクタデカ-6-エン-10,13-ジオール
  • (1S,2S,5R,8R,10S,11S,12R,13S)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-ene-10,13-diol
Other name (3)：
  • 3,20-Epoxy-18-norbeyera-15-ene-3α,6α-diol
  • アガロキンI
  • Agallochin I
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