Chem
J-GLOBAL ID：200907052769110771   Nikkaji number：J1.913.177G

Diospolysaponin A

ジオスポリサポニン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： C39H62O16
Molecular formula furigana： C39-H62-O16
Molecular weight： 786.909
InChI： InChI=1S/C39H62O16/c1-16-10-25(42)39(50-15-16)18(3)38(49)26(55-39)13-37(48)21-7-6-19-11-20(8-9-35(19,4)22(21)12-24(41)36(37,38)5)52-34-32(30(46)28(44)23(14-40)53-34)54-33-31(47)29(45)27(43)17(2)51-33/h6,16-18,20-34,40-49H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+/m1/s1
InChI key： VFFHIACKVGDJGJ-FQOZYXCHSA-N
SMILES： C[C@H]1[C@@]2(O)[C@H](C[C@@]3(O)[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]21OC[C@H](C)C[C@@H]2O
Systematic name  (3)：
  • [(23S,25R)-12α,14α,17α,23-テトラヒドロキシスピロスタ-5-エン-3β-イル]2-O-(α-L-ラムノピラノシル)-β-D-グルコピラノシド
  • (1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,10'S,12'S,13'R,16'S)-16'-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-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]-18'-エン-2',3,8',10'-テトラオール
  • (1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,10'S,12'S,13'R,16'S)-16'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-ene-2',3,8',10'-tetrol
Other name (3)：
  • [(23S,25R)-12α,14α,17α,23-Tetrahydroxyspirosta-5-ene-3β-yl]2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranoside
  • Diospolysaponin A
  • ジオスポリサポニンA
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