Chem
J-GLOBAL ID：200907079088616885   Nikkaji number：J40.253B

Chikusetsusaponin Ib

キクセツサポニンIb
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： C47H74O18
Molecular formula furigana： C47-H74-O18
Molecular weight： 927.091
InChI： InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChI key： CGEOMQZMNZQKNQ-GNDIVNLPSA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name  (3)：
  • 17-カルボキシ-28-ノルオレアナ-12-エン-3β-イル4-O-α-L-アラビノフラノシル-β-D-グルコピラノシドウロン酸6-(β-D-グルコピラノシル)
  • (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-3,4-ジヒドロキシ-6-({[(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}カルボニル)オキサン-2-イル]オキシ}-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸
  • (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (4)：
  • キクセツサポニンIb
  • Chikusetsusaponin Ib
  • 17-Carboxy-28-norolean-12-en-3β-yl 4-O-α-L-arabinofuranosyl-β-D-glucopyranosiduronic acid 6-(β-D-glucopyranosyl) ester
  • チクセツサポニンIb
CAS registry number： 59252-87-8
KEGG COMPOUND： C17545
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