Chem
J-GLOBAL ID：200907089134931656   Nikkaji number：J505.794I

Subproside IV

スブプロシドIV
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： C54H88O23
Molecular formula furigana： C54-H88-O23
Molecular weight： 1105.275
InChI： InChI=1S/C54H88O23/c1-22-31(58)34(61)40(67)46(71-22)76-42-36(63)33(60)26(20-56)73-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)74-30-12-13-52(6)27(49(30,2)3)11-14-54(8)28(52)10-9-23-24-17-50(4,18-29(57)51(24,5)15-16-53(23,54)7)21-70-45-39(66)35(62)32(59)25(19-55)72-45/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45+,46-,47-,48+,50+,51+,52-,53+,54+/m0/s1
InChI key： OWWLEXRVIUKGSS-BJRLITQLSA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)CC[C@@]43C)C2(C)C)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3β-[[2-O-(2-O-α-L-ラムノピラノシル-β-D-ガラクトピラノシル)-β-D-グルクロノピラノシル]オキシ]-22β-ヒドロキシオレアナ-12-エン-30-イルβ-D-グルコピラノシド
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-ヒドロキシ-4,4,6a,6b,8a,11,14b-ヘプタメチル-11-({[(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}メチル)-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-3-イル]オキシ}-5-{[(2S,3R,4S,5R,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(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}-3,4-ジヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (3)：
  • スブプロシドIV
  • Subproside IV
  • 3β-[[2-O-(2-O-α-L-Rhamnopyranosyl-β-D-galactopyranosyl)-β-D-glucurono pyranosyl]oxy]-22β-hydroxyolean-12-en-30-yl β-D-glucopyranoside
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