Chem
J-GLOBAL ID：200907050549932980   Nikkaji number：J397.834F

3β-(6-Deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid

3β-(6-デオキシ-β-D-グルコピラノシルオキシ)ウルサ-12-エン-27,28-二酸
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： C36H56O9
Molecular formula furigana： C36-H56-O9
Molecular weight： 632.835
InChI： InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
InChI key： PUOQHFWXBKTHST-DLCGLXBKSA-N
SMILES： C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
Systematic name  (4)：
  • 3β-[(6-デオキシ-β-D-グルコピラノシル)オキシ]ウルサ-12-エン-27,28-二酸
  • 3β-(6-デオキシ-β-D-グルコピラノシルオキシ)ウルサ-12-エン-27,28-二酸
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-ヘキサメチル-10-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-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,12b,13,14b-イコサヒドロピセン-4a,6a-ジカルボン酸
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
Other name (1)：
  • 3β-(6-Deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid
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