Chem
J-GLOBAL ID：201507076173436541   Nikkaji number：J3.394.915D

Granatin A

グラナチンA
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： C34H24O23
Molecular formula furigana： C34-H24-O23
Molecular weight： 800.543
InChI： InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-29(46)8-3-12(37)21(41)26-17(8)18-9(31(48)55-27)4-14(38)34(51,57-26)33(18,49)50/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2/t13-,18?,24+,25-,27-,32?,34?/m1/s1
InChI key： GABPOUZTDZVVOE-KNTZIVIDSA-N
SMILES： O[C@H]1[C@@H]2OC(=O)c3cc(O)c(O)c4OC5(O)C(=O)C=C(C(c34)C5(O)O)C(=O)O[C@H]1[C@H]1O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)cc2C(=O)O1
Systematic name  (3)：
  • 1-O,6-O-[(4,4′,5,5′,6,6′-ヘキサヒドロキシビフェニル-2,2′-ジイル)ビス(オキソメチレン)]-2-O,4-O-[(4-オキソ-4′,5,5′,6,6-ペンタヒドロキシ-5,6′-エポキシ-1,4,5,6-テトラヒドロビフェニル-2,2′-ジイル)ビスカルボニル]-β-D-グルコピラノース
  • (1S,2R,19S,20R,39S)-8,9,9,13,14,26,27,28,31,32,33,39-ドデカヒドロキシ-3,18,22,37,38,40-ヘキサオキサオクタシクロ[18.17.1.12,19.18,12.05,10.011,16.024,29.030,35]テトラコンタ-5,11,13,15,24,26,28,30,32,34-デカエン-4,7,17,23,36-ペンタオン
  • (1S,2R,19S,20R,39S)-8,9,9,13,14,26,27,28,31,32,33,39-dodecahydroxy-3,18,22,37,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.024,29.030,35]tetraconta-5,11,13,15,24,26,28,30,32,34-decaene-4,7,17,23,36-pentone
Other name (3)：
  • 1-O,6-O-[(4,4′,5,5′,6,6′-Hexahydroxybiphenyl-2,2′-diyl)bis(oxomethylene)]-2-O,4-O-[(4-oxo-4′,5,5′,6,6-pentahydroxy-5,6′-epoxy-1,4,5,6-tetrahydrobiphenyl-2,2′-diyl)biscarbonyl]-β-D-glucopyranose
  • グラナチンA
  • Granatin A
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