Chem
J-GLOBAL ID：201707021399740185   Nikkaji number：J3.589.914F

Perennisaponin Q

ペレンニサポニンQ
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： C67H106O30
Molecular formula furigana： C67-H106-O30
Molecular weight： 1391.555
InChI： InChI=1S/C67H106O30/c1-26(86-31(6)69)20-40(74)92-52-43(77)29(4)89-60(54(52)95-59-49(83)53(91-32(7)70)50(30(5)90-59)93-56-48(82)51(36(72)24-85-56)94-57-46(80)44(78)41(75)27(2)87-57)97-61(84)67-19-18-62(8,9)21-34(67)33-14-15-38-63(10)22-35(71)55(96-58-47(81)45(79)42(76)28(3)88-58)64(11,25-68)37(63)16-17-65(38,12)66(33,13)23-39(67)73/h14,26-30,34-39,41-60,68,71-73,75-83H,15-25H2,1-13H3/t26-,27-,28-,29+,30-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,63-,64-,65+,66+,67+/m0/s1
InChI key： WEGWWYUARSPPEV-DPZPSRRKSA-N
SMILES： C[C@@H](CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=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](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](OC(=O)C)[C@H]1O)OC(=O)C
Systematic name  (3)：
  • 3β-(α-L-ラムノピラノシルオキシ)-2β,16α,23-トリヒドロキシオレアナ-12-エン-28-酸2-O-[3-O-アセチル-4-O-[3-O-(α-L-ラムノピラノシル)-β-D-キシロピラノシル]-α-L-ラムノピラノシル]-3-O-[(S)-3-アセトキシブチリル]-β-D-フコピラノシル
  • (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-(アセチルオキシ)-5-{[(2S,3R,4S,5R)-3,5-ジヒドロキシ-4-{[(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}-3-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-{[(3S)-3-(アセチルオキシ)ブタノイル]オキシ}-5-ヒドロキシ-6-メチルオキサン-2-イル (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-ジヒドロキシ-9-(ヒドロキシメチル)-2,2,6a,6b,9,12a-ヘキサメチル-10-{[(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}-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,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4-{[(3S)-3-(acetyloxy)butanoyl]oxy}-5-hydroxy-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)：
  • 3β-(α-L-Rhamnopyranosyloxy)-2β,16α,23-trihydroxyoleana-12-ene-28-oic acid 2-O-[3-O-acetyl-4-O-[3-O-(α-L-rhamnopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-3-O-[(S)-3-acetoxybutyryl]-β-D-fucopyranosyl ester
  • ペレンニサポニンQ
  • Perennisaponin Q
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