Chem
J-GLOBAL ID：201707008268568798   Nikkaji number：J3.589.910C

Perennisaponin M

ペレンニサポニンM
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： C73H116O33
Molecular formula furigana： C73-H116-O33
Molecular weight： 1521.698
InChI： InChI=1S/C73H116O33/c1-29(75)21-44(80)94-30(2)22-45(81)95-31(3)23-46(82)101-56-34(6)99-66(60(53(56)89)104-65-59(100-36(8)76)54(90)57(35(7)98-65)102-62-55(91)58(40(78)27-93-62)103-63-51(87)49(85)47(83)32(4)96-63)106-67(92)73-20-19-68(9,10)24-38(73)37-15-16-42-69(11)25-39(77)61(105-64-52(88)50(86)48(84)33(5)97-64)70(12,28-74)41(69)17-18-71(42,13)72(37,14)26-43(73)79/h15,29-35,38-43,47-66,74-75,77-79,83-91H,16-28H2,1-14H3/t29?,30?,31-,32-,33-,34+,35-,38-,39-,40+,41+,42+,43+,47-,48-,49+,50+,51+,52+,53-,54+,55+,56-,57-,58-,59+,60+,61-,62-,63-,64-,65-,66-,69-,70-,71+,72+,73+/m0/s1
InChI key： PFPJKDVZBIORGW-IYJQKWOISA-N
SMILES： CC(O)CC(=O)OC(C)CC(=O)O[C@@H](C)CC(=O)O[C@H]1[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](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(=O)C)[C@H]1O
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-[2-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]-4-O-[(S)-3-(3-(3-ヒドロキシブチリルオキシ)ブチリルオキシ)ブチリル]-β-D-フコピラノシル
  • (2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(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}-4-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-ヒドロキシ-5-{[(3S)-3-({3-[(3-ヒドロキシブタノイル)オキシ]ブタノイル}オキシ)ブタノイル]オキシ}-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,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(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}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-({3-[(3-hydroxybutanoyl)oxy]butanoyl}oxy)butanoyl]oxy}-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-[2-O-acetyl-4-O-[3-O-(α-L-rhamnopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-4-O-[(S)-3-(3-(3-hydroxybutyryloxy)butyryloxy)butyryl]-β-D-fucopyranosyl ester
  • ペレンニサポニンM
  • Perennisaponin M
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