Chem
J-GLOBAL ID：200907072911640164   Nikkaji number：J490.635G

Malabathrin B

マラバトリンB
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： C75H52O48
Molecular formula furigana： C75-H52-O48
Molecular weight： 1721.193
InChI： InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)20-9-31(84)47(91)54(98)39(20)38-18(69(106)119-61)7-29(82)46(90)53(38)97)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-19(8-30(83)48(92)55(40)99)70(107)120-62-60-35(116-75(64(62)122-72(21)109)123-66(103)15-3-25(78)43(87)26(79)4-15)13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(68(105)117-60)6-28(81)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1
InChI key： VPBDGZJWXALFDK-QWHYFGCJSA-N
SMILES： O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)c2c(O)c(O)c(O)cc2C(=O)O[C@H]2[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)OC[C@H]4O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]2OC3=O)[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)：
  • 1-O-ガロイル-2-O,3-O-[[4′,5,5′,6,6′-ペンタヒドロキシ-4-[2,3,4-トリヒドロキシ-6-[[[4-デオキシ-6-O-ガロイル-2-O,3-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)ジカルボニル]-β-D-グルコピラノース]-4-イル]オキシカルボニル]フェノキシ][1,1′-ビフェニル]-2,2′-ジイル]ジカルボニル]-4-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)ジカルボニル]-β-D-グルコピラノース
  • (10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-ヘプタヒドロキシ-8,17-ジオキソ-13-[(3,4,5-トリヒドロキシベンゾイルオキシ)メチル]-9,12,16-トリオキサテトラシクロ[16.4.0.02,7.010,15]ドコサ-1(22),2,4,6,18,20-ヘキサエン-14-イル 3,4,5-トリヒドロキシ-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-ウンデカヒドロキシ-4,17,25,38-テトラオキソ-20-(3,4,5-トリヒドロキシベンゾイルオキシ)-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19.05,10.011,16.026,31.032,37]ノナトリアコンタ-5,7,9,11(16),12,14,26,28,30,32,34,36-ドデカエン-14-イル]オキシ}ベンゾアート
  • (10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-14-yl]oxy}benzoate
Other name (4)：
  • マラバトリンB
  • Malabathrin B
  • 1-O-Galloyl-2-O,3-O-[[4′,5,5′,6,6′-pentahydroxy-4-[2,3,4-trihydroxy-6-[[[4-deoxy-6-O-galloyl-2-O,3-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranos]-4-yl]oxycarbonyl]phenoxy][1,1′-biphenyl]-2,2′-diyl]dicarbonyl]-4-O,6-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranose
  • 1-O-Galloyl-2-O,3-O-[[4′,5,5′,6,6′-pentahydroxy-4-[2,3,4-trihydroxy-6-[[[4-deoxy-6-O-galloyl-2-O,3-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranose]-4-yl]oxycarbonyl]phenoxy][1,1′-biphenyl]-2,2′-diyl]dicarbonyl]-4-O,6-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranose
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