Chem
J-GLOBAL ID：200907018052183835   Nikkaji number：J2.767.402J

Bayogenin 3-O-cellobioside

バヨゲニン3-O-セロビオシド
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： C42H68O15
Molecular formula furigana： C42-H68-O15
Molecular weight： 812.991
InChI： InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChI key： GQPGGSOQFNPVJI-XXRVHFCASA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name  (3)：
  • 3β-[(4-O-β-D-グルコピラノシル-β-D-グルコピラノシル)オキシ]-2β,23-ジヒドロキシオレアナ-12-エン-28-酸
  • (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3,4-ジヒドロキシ-6-(ヒドロキシメチル)-5-{[(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}-11-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-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-カルボン酸
  • (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (3)：
  • 3β-[(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-2β,23-dihydroxyoleana-12-ene-28-oic acid
  • Bayogenin 3-O-cellobioside
  • バヨゲニン3-O-セロビオシド
CAS registry number： 92622-05-4
KEGG COMPOUND： C08932
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