Chem
J-GLOBAL ID：200907084253101376   Nikkaji number：J1.275.128A

Comnostin B

コムノスチンB
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： C27H38O4
Molecular formula furigana： C27-H38-O4
Molecular weight： 426.597
InChI： InChI=1S/C27H38O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,16-17,21-22,29H,8-13,15H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1
InChI key： JBBYKAGPJLHVPI-YIZMITPNSA-N
SMILES： C[C@@H]1CC[C@]2(C)C3CC[C@@](C)(C=O)[C@]3(C)CCC2[C@]1(C)Cc1cc(ccc1O)C(=O)O
Systematic name  (3)：
  • 4-ヒドロキシ-3-[[(3R)-ドデカヒドロ-3β-ホルミル-3,3aβ,6,7α,9aβ-ペンタメチル-1H-ベンゾ[e]インデン-6α-イル]メチル]安息香酸
  • 3-{[(3R,3aR,6R,7R,9aS)-3-ホルミル-3,3a,6,7,9a-ペンタメチル-ドデカヒドロ-1H-シクロペンタ[a]ナフタレン-6-イル]メチル}-4-ヒドロキシ安息香酸
  • 3-{[(3R,3aR,6R,7R,9aS)-3-formyl-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid
Other name (3)：
  • 4-Hydroxy-3-[[(3R)-dodecahydro-3β-formyl-3,3aβ,6,7α,9aβ-pentamethyl-1H-benzo[e]indene-6α-yl]methyl]benzoic acid
  • コムノスチンB
  • Comnostin B
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