Chem
J-GLOBAL ID：200907027242596078   Nikkaji number：J670.339I

Betavulgaroside I

ベタブルガロシドI
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： C47H70O20
Molecular formula furigana： C47-H70-O20
Molecular weight： 955.057
InChI： InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,43-,44+,45+,46-,47-/m0/s1
InChI key： UOGGJUUNBPSGHY-YMWFORGISA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@H]7O[C@](O)([C@@H](OCC(=O)O)O[C@@H]7[C@H]6O)C(=O)O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (4)：
  • 3β-[[3-O,4-O-[(1S,2R)-1-(カルボキシメトキシ)-2-カルボキシ-2-ヒドロキシ-1,2-エタンジイル]-β-D-グルクロノピラノシル]オキシ]オレアナ-12-エン-28-酸28-β-D-グルコピラノシル
  • 3β-[3-O,4-O-[(1S,2R)-1-(カルボキシメトキシ)-2-ヒドロキシ-2-カルボキシエチレン]-β-D-グルコピラヌロノシルオキシ]オレアナ-12-エン-28-酸28-(β-D-グルコピラノシル)
  • (2S,3R,4aS,5S,7R,8R,8aR)-7-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-ヘプタメチル-8a-({[(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}カルボニル)-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}-2-(カルボキシメトキシ)-3,8-ジヒドロキシ-ヘキサヒドロ-2H-ピラノ[3,4-b][1,4]ジオキシン-3,5-ジカルボン酸
  • (2S,3R,4aS,5S,7R,8R,8aR)-7-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Other name (6)：
  • ベタブルガロシドI
  • Betavulgaroside I
  • 3β-[[3-O,4-O-[(1S,2R)-1-(Carboxymethoxy)-2-carboxy-2-hydroxy-1,2-ethanediyl]-β-D-glucurono pyranosyl]oxy]olean-12-en-28-oic acid 28-β-D-glucopyranosyl ester
  • 3β-[3-O,4-O-[(1S,2R)-1-(Carboxymethoxy)-2-hydroxy-2-carboxyethylene]-β-D-glucopyranuronosyloxy]oleana-12-ene-28-oic acid 28-(β-D-glucopyranosyl) ester
  • Sulfachyranthoside D
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