Chem
J-GLOBAL ID：200907017606569360   Nikkaji number：J2.080.018F

Breyniaionoside A

ブレイニアイオノシドA
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： C19H32O9
Molecular formula furigana： C19-H32-O9
Molecular weight： 404.456
InChI： InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
InChI key： JTIZGDFRGKUHKK-XUQLTRDPSA-N
SMILES： C[C@@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • (4S)-3,3,5α-トリメチル-4α-ヒドロキシ-4-[(1E,3ξ)-3-(β-D-グルコピラノシルオキシ)-4-ヒドロキシ-1-ブテニル]シクロヘキサノン
  • (4S,5R)-4-ヒドロキシ-4-[(1E)-4-ヒドロキシ-3-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}ブタ-1-エン-1-イル]-3,3,5-トリメチルシクロヘキサン-1-オン
  • (4S,5R)-4-hydroxy-4-[(1E)-4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one
Other name (3)：
  • (4S)-3,3,5α-Trimethyl-4α-hydroxy-4-[(1E,3ξ)-3-(β-D-glucopyranosyloxy)-4-hydroxy-1-butenyl]cyclohexanone
  • ブレイニアイオノシドA
  • Breyniaionoside A
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