Chem
J-GLOBAL ID：200907028279118199   Nikkaji number：J338.246J

Geraniin

ゲラニイン
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： C41H28O27
Molecular formula furigana： C41-H28-O27
Molecular weight： 952.648
InChI： InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1
InChI key： OYPBFXPEIVEPRY-PYGBXMOSSA-N
SMILES： Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c4OC5(O)C(=O)C=C(C(c24)C5(O)O)C(=O)O[C@@H]13
Systematic name  (4)：
  • 3-O,6-O-[(4,4′,5,5′,6,6′-ヘキサヒドロキシ-1,1′-ビフェニル-2,2′-ジイル)ビス(カルボニル)]-2-O,4-O-[[(3,6-ジヒドロ-2,9,10,11,11-ペンタヒドロキシ-3-オキソ-2,6-メタノ-2H-1-ベンゾオキソシン)-5,7-ジイル]ビス(カルボニル)]-β-D-グルコピラノース1-(3,4,5-トリヒドロキシベンゾアート)
  • 1-O-ガロイル-3-O,6-O-[(2,2′,3,3′,4,4′-ヘキサヒドロキシ[1,1′-ビフェニル]-6,6′-ジイル)ビスカルボニル]-2-O,4-O-[[(3,6-ジヒドロ-2,9,10,11,11-ペンタヒドロキシ-3-オキソ-2,6-メタノ-2H-1-ベンゾオキソシン)-7,5-ジイル]ビスカルボニル]-β-D-グルコピラノース
  • (7R,8S,10R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-ウンデカヒドロキシ-2,5,13,26,31-ペンタオキソ-6,9,12,27,30,40-ヘキサオキサオクタシクロ[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]テトラコンタ-3,14,16,18,20,22,24,32,34,36-デカエン-8-イル 3,4,5-トリヒドロキシベンゾアート
  • (7R,8S,10R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate
Other name (5)：
  • 1-O-Galloyl-3-O,6-O-[(2,2′,3,3′,4,4′-hexahydroxy[1,1′-biphenyl]-6,6′-diyl)biscarbonyl]-2-O,4-O-[[(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin)-7,5-diyl]biscarbonyl]-β-D-glucopyranose
  • ゲラニイン
  • Geraniin
  • 3-O,6-O-[(4,4′,5,5′,6,6′-Hexahydroxy-1,1′-biphenyl-2,2′-diyl)bis(carbonyl)]-2-O,4-O-[[(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin)-5,7-diyl]bis(carbonyl)]-β-D-glucopyranose
  • NSC-359346
CAS registry number： 60976-49-0
KEGG COMPOUND： C10230
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