Chem
J-GLOBAL ID：200907076524429027   Nikkaji number：J2.105.586G

Justicioside A

ジュスチシオシド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： C42H70O14
Molecular formula furigana： C42-H70-O14
Molecular weight： 799.008
InChI： InChI=1S/C42H70O14/c1-37(2)10-12-42(19-53-36-33(31(51)29(49)24(18-44)55-36)56-35-32(52)30(50)28(48)23(17-43)54-35)13-11-39(5)20(21(42)16-37)14-22(45)34-40(39,6)9-8-25-38(3,4)26(46)15-27(47)41(25,34)7/h14,21-36,43-52H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1
InChI key： XICRXNKRQJQDSB-XTYCTMKJSA-N
SMILES： CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]43C)[C@@H]2C1
Systematic name  (3)：
  • 1β,3β,11α-トリヒドロキシオレアナ-12-エン-28-イル2-O-β-D-グルコピラノシル-β-D-グルコピラノシド
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,13R,14bS)-10,12,13-トリヒドロキシ-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-イル]メトキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-3-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,13R,14bS)-10,12,13-trihydroxy-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-icosahydropicen-4a-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • 1β,3β,11α-Trihydroxyoleana-12-ene-28-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
  • ジュスチシオシドA
  • Justicioside A
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