Chem
J-GLOBAL ID：200907047341148746   Nikkaji number：J2.767.401A

Azukisaponin III

アズキサポニンIII
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： C41H64O15
Molecular formula furigana： C41-H64-O15
Molecular weight： 796.948
InChI： InChI=1S/C41H64O15/c1-37-11-8-19(33(49)50)16-21(37)20-6-7-24-38(2)12-10-25(39(3,18-43)23(38)9-13-41(24,5)40(20,4)15-14-37)54-36-32(29(47)28(46)31(55-36)34(51)52)56-35-30(48)27(45)26(44)22(17-42)53-35/h6,19,21-32,35-36,42-48H,7-18H2,1-5H3,(H,49,50)(H,51,52)/t19-,21+,22-,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,35+,36-,37-,38+,39-,40-,41-/m1/s1
InChI key： GCYPTUCZEKQTKJ-BAPFWQMPSA-N
SMILES： C[C@]12CC[C@H](C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
Systematic name  (3)：
  • 3β-[(2-O-β-D-グルコピラノシル-β-D-グルコピラヌロノシル)オキシ]-24-ヒドロキシ-30-ノルオレアナ-12-エン-29-酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,11R,12aR,14aR,14bR)-11-カルボキシ-4-(ヒドロキシメチル)-4,6a,6b,8a,14b-ペンタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル]オキシ}-3,4-ジヒドロキシ-5-{[(2S,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}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (3)：
  • 3β-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranuronosyl)oxy]-24-hydroxy-30-noroleana-12-ene-29-oic acid
  • Azukisaponin III
  • アズキサポニンIII
CAS registry number： 82801-38-5
KEGG COMPOUND： C08930
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