Chem
J-GLOBAL ID：200907090779119687   Nikkaji number：J353.470G

Punicalin

プニカリン
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： C34H22O22
Molecular formula furigana： C34-H22-O22
Molecular weight： 782.528
InChI： InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1
InChI key： IQHIEHIKNWLKFB-ITTSEVFZSA-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](O)[C@H]1O
Systematic name  (3)：
  • 4-O,6-O-[(aS)-[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
  • (10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-トリデカヒドロキシ-9,14,17,29,36-ペンタオキサオクタシクロ[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]ノナトリアコンタ-1(31),2,4,6,19,21,23,25,27,32(37),33,38-ドデカエン-8,18,30,35-テトラオン
  • (10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone
Other name (3)：
  • Punicalin
  • プニカリン
  • 4-O,6-O-[(aS)-[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
CAS registry number： 65995-64-4
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