Chem
J-GLOBAL ID：200907029893733041   Nikkaji number：J2.767.290F

Convallasaponin A

コンバラサポニン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： C32H52O9
Molecular formula furigana： C32-H52-O9
Molecular weight： 580.759
InChI： InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1
InChI key： CDJCQFDFKCXDKX-ZCYOMUHCSA-N
SMILES： C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2
Systematic name  (3)：
  • [(25S)-1β,5-ジヒドロキシ-5β-スピロスタン-3β-イル]α-L-アラビノピラノシド
  • (2S,3R,4S,5S)-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,14'R,16'S,18'S)-5,7',9',13'-テトラメチル-5'-オキサスピロ[オキサン-2,6'-ペンタシクロ[10.8.0.02,9.04,8.013,18]イコサン]-14',18'-ジオロキシ]オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S)-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,14'R,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',18'-dioloxy]oxane-3,4,5-triol
Other name (3)：
  • [(25S)-1β,5-Dihydroxy-5β-spirostane-3β-yl]α-L-arabinopyranoside
  • Convallasaponin A
  • コンバラサポニンA
CAS registry number： 19316-94-0
KEGG COMPOUND： C08893
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