Chem
J-GLOBAL ID:200907078488650172   Nikkaji number:J1.048.796J

3β-(2-O-β-D-Galactopyranosyl-β-D-glucurono pyranosyl)oleana-5,12-diene-28-oic acid 28-[2-O-[4-O-[3-O-(2-O-α-L-arabinopyranosyl-α-L-arabinopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-3-O-β-D-glucopyranosyl-4-O-acetyl-6-deoxy-β-D-galactopyranosyl] ester

3β-(2-O-β-D-ガラクトピラノシル-β-D-グルクロノピラノシル)オレアナ-5,12-ジエン-28-酸28-[2-O-[4-O-[3-O-(2-O-α-L-アラビノピラノシル-α-L-アラビノピラノシル)-β-D-キシロピラノシル]-α-L-ラムノピラノシル]-3-O-β-D-グルコピラノシル-4-O-アセチル-6-デオキシ-β-D-ガラクトピラノシル]
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: C77H120O39
Molecular formula furigana: C77-H120-O39
Molecular weight: 1669.768
InChI: InChI=1S/C77H120O39/c1-27-54(110-65-53(97)57(35(83)26-102-65)111-69-60(41(85)34(82)25-103-69)113-64-49(93)40(84)33(81)24-101-64)48(92)52(96)66(104-27)115-62-61(114-68-51(95)45(89)43(87)37(23-79)108-68)55(106-29(3)80)28(2)105-70(62)116-71(100)77-19-17-72(4,5)21-32(77)30-11-12-39-74(8)15-13-31(73(6,7)38(74)14-16-76(39,10)75(30,9)18-20-77)56-58(46(90)47(91)59(109-56)63(98)99)112-67-50(94)44(88)42(86)36(22-78)107-67/h11,14,27-28,31-37,39-62,64-70,78-79,81-97H,12-13,15-26H2,1-10H3,(H,98,99)/t27-,28+,31+,32-,33-,34-,35+,36+,37+,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59-,60+,61-,62+,64-,65-,66-,67-,68-,69-,70-,74-,75+,76+,77-/m0/s1
InChI key: CXXSORCPAXQVAP-IUBZQMOSSA-N
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H]([C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(=O)O)C(C)(C)C6=CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](OC(=O)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Systematic name  (3):
  • 3β-(2-O-β-D-ガラクトピラノシル-β-D-グルクロノピラノシル)オレアナ-5,12-ジエン-28-酸28-[2-O-[4-O-[3-O-(2-O-α-L-アラビノピラノシル-α-L-アラビノピラノシル)-β-D-キシロピラノシル]-α-L-ラムノピラノシル]-3-O-β-D-グルコピラノシル-4-O-アセチル-6-デオキシ-β-D-ガラクトピラノシル]
  • (2S,3S,4S,5R,6S)-6-[(3S,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(アセチルオキシ)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-ジヒドロキシ-3-{[(2S,3R,4S,5S)-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}-3,5-ジヒドロキシオキサン-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}-6-メチル-4-{[(2S,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}オキサン-2-イル]オキシ}カルボニル)-4,4,6a,6b,11,11,14b-ヘプタメチル-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-オクタデカヒドロピセン-3-イル]-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,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}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6S)-6-[(3S,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (1):
  • 3β-(2-O-β-D-Galactopyranosyl-β-D-glucurono pyranosyl)oleana-5,12-diene-28-oic acid 28-[2-O-[4-O-[3-O-(2-O-α-L-arabinopyranosyl-α-L-arabinopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-3-O-β-D-glucopyranosyl-4-O-acetyl-6-deoxy-β-D-galactopyranosyl] ester
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