Chem
J-GLOBAL ID：200907018742992035   Nikkaji number：J361.718A

Punicalagin

プニカラギン
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： C48H28O30
Molecular formula furigana： C48-H28-O30
Molecular weight： 1084.722
InChI： InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48-/m1/s1
InChI key： ZJVUMAFASBFUBG-RILGRMFESA-N
SMILES： O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Systematic name  (3)：
  • 2-O,3-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]ジカルボニル]-4-O,6-O-[[2,2′-[(5,10-ジヒドロ-2,3,7,8-テトラヒドロキシ-5,10-ジオキソ[1]ベンゾピラノ[5,4,3-cde][1]ベンゾピラン)-1,6-ジイル]ビス(3,4,5-トリヒドロキシフェニル)]ジカルボニル]-β-D-グルコピラノース
  • (1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-ヘプタデカヒドロキシ-2,14,21,33,36,39,54-ヘプタオキサウンデカシクロ[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]ペンタペンタコンタ-4,6,8,10(19),11,13(18),16,22,24,26,28,30,41,43,45,47,49,51-オクタデカエン-3,15,20,32,40,53-ヘキサオン
  • (1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10(19),11,13(18),16,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
Other name (5)：
  • Punicalagin
  • 2-O,3-O-[[2,2′,3,3′,4,4′-Hexahydroxy[1,1′-biphenyl]-6,6′-diyl]dicarbonyl]-4-O,6-O-[[2,2′-[(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran)-1,6-diyl]bis(3,4,5-trihydroxyphenyl)]dicarbonyl]-β-D-glucopyranose
  • プニカラギン
  • β-プニカラギン
  • β-Punicalagin
CAS registry number： 65995-63-3
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