Chem
J-GLOBAL ID:200907051471991043   Nikkaji number:J1.963.176A

Myrtifolioside E2

ミルチホリオシドE2
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: C68H100O30
Molecular formula furigana: C68-H100-O30
Molecular weight: 1397.518
InChI: InChI=1S/C68H100O30/c1-29-51(93-41(74)16-11-31-9-12-32(87-8)13-10-31)49(82)54(96-59-50(83)53(95-57-47(80)43(76)37(73)27-89-57)52(30(2)90-59)94-56-46(79)42(75)36(72)26-88-56)60(91-29)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-58-48(81)45(78)44(77)38(25-69)92-58)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-73,75-83H,15,17-28H2,1-8H3,(H,84,85)/b16-11-/t29-,30+,34+,35+,36-,37-,38-,39-,40-,42+,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,64-,65-,66+,67+,68+/m1/s1
InChI key: KJWARKGDEFTVDD-RSQBOWMXSA-N
SMILES: COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3O)[C@H]2O)cc1
Systematic name  (3):
  • 3β-(β-D-グルコピラノシルオキシ)-2β,27-ジヒドロキシオレアナ-12-エン-23,28-二酸28-[4-O-[(Z)-3-(4-メトキシフェニル)アクリロイル]-2-O-[3-O-(β-D-アラビノピラノシル)-4-O-(β-D-キシロピラノシル)-6-デオキシ-α-L-マンノピラノシル]-β-D-フコピラノシル]
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-ヒドロキシ-8a-({[(2S,3R,4S,5R,6R)-4-ヒドロキシ-3-{[(2S,3R,4S,5S,6S)-3-ヒドロキシ-6-メチル-5-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-4-{[(2S,3S,4R,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}-5-{[(2Z)-3-(4-メトキシフェニル)プロパ-2-エノイル]オキシ}-6-メチルオキサン-2-イル]オキシ}カルボニル)-6b-(ヒドロキシメチル)-4,6a,11,11,14b-ペンタメチル-3-{[(2R,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}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-4-カルボン酸
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-8a-({[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Other name (3):
  • 3β-(β-D-Glucopyranosyloxy)-2β,27-dihydroxyoleana-12-ene-23,28-dioic acid 28-[4-O-[(Z)-3-(4-methoxyphenyl)acryloyl]-2-O-[3-O-(β-D-arabinopyranosyl)-4-O-(β-D-xylopyranosyl)-6-deoxy-α-L-mannopyranosyl]-β-D-fucopyranosyl] ester
  • Myrtifolioside E2
  • ミルチホリオシドE2
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