Chem
J-GLOBAL ID：200907028295887542   Nikkaji number：J17.007K

Ajugalactone

アジュガラクトン
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： C29H40O8
Molecular formula furigana： C29-H40-O8
Molecular weight： 516.631
InChI： InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
InChI key： LLPOMLNTBDOEOC-LYUHEGIFSA-N
SMILES： CCC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C
Systematic name  (3)：
  • (22R)-2β,3β,14,20,22-ペンタヒドロキシ-6,12-ジオキソ-5β-スチグマスタ-7,24-ジエン-26-酸δ-ラクトン
  • (1S,3aR,5aR,7R,8S,9aR,9bR,11aR)-1-[(1R)-1-[(2R)-4-エチル-5-メチル-6-オキソ-3,6-ジヒドロ-2H-ピラン-2-イル]-1-ヒドロキシエチル]-3a,7,8-トリヒドロキシ-9a,11a-ジメチル-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-5,11-ジオン
  • (1S,3aR,5aR,7R,8S,9aR,9bR,11aR)-1-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-5,11-dione
Other name (3)：
  • アジュガラクトン
  • Ajugalactone
  • (22R)-2β,3β,14,20,22-Pentahydroxy-6,12-dioxo-5β-stigmasta-7,24-dien-26-oic acid δ-lactone
CAS registry number： 42975-12-2
KEGG COMPOUND： C08810
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