Chem
J-GLOBAL ID:200907045453938372   Nikkaji number:J350.932J

Aster saponin E

アスタサポニンE
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: C62H100O30
Molecular formula furigana: C62-H100-O30
Molecular weight: 1325.452
InChI: InChI=1S/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-54-43(77)39(73)38(72)31(87-54)22-85-50-41(75)35(69)27(64)18-81-50/h9,23,25-55,63-79H,10-22H2,1-8H3/t23-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1
InChI key: MRDFHICWVSPYMK-RSYYVGGKSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Systematic name  (3):
  • 3β-[[6-O-(α-L-アラビノピラノシル)-β-D-グルコピラノシル]オキシ]-2β,16α-ジヒドロキシオレアナ-12-エン-28-酸2-O-[4-O-[3-O-(β-D-キシロピラノシル)-α-L-アラビノピラノシル]-6-デオキシ-α-L-マンノピラノシル]-β-D-キシロピラノシル
  • (2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S)-3,5-ジヒドロキシ-4-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-3,4-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4,5-ジヒドロキシオキサン-2-イル (4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-ジヒドロキシ-2,2,6a,6b,9,9,12a-ヘプタメチル-10-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-({[(2S,3R,4S,5S)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}メチル)オキサン-2-イル]オキシ}-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-カルボキシラート
  • (2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Other name (3):
  • アスタサポニンE
  • Aster saponin E
  • 3β-[[6-O-(α-L-Arabinopyranosyl)-β-D-glucopyranosyl]oxy]-2β,16α-dihydroxyolean-12-en-28-oic acid 2-O-[4-O-[3-O-(β-D-xylopyranosyl)-α-L-arabinopyranosyl]-6-deoxy-α-L-mannopyranosyl]-β-D-xylopyranosyl ester
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