Chem
J-GLOBAL ID：200907086207458602   Nikkaji number：J1.834.146H

OenotheinB

エノテイン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： C68H48O44
Molecular formula furigana： C68-H48-O44
Molecular weight： 1569.088
InChI： InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)59(91)109-55-53-32-12-102-62(94)17-9-29(43(83)47(87)35(17)34-16(63(95)107-53)6-26(74)40(80)46(34)86)103-51-19(7-27(75)41(81)49(51)89)65(97)112-58-56(110-60(92)14-3-23(71)38(78)24(72)4-14)54-31(105-68(58)100)11-101-61(93)15-5-25(73)39(79)45(85)33(15)36-18(64(96)108-54)10-30(44(84)48(36)88)104-52-20(8-28(76)42(82)50(52)90)66(98)111-57(55)67(99)106-32/h1-10,31-32,53-58,67-90,99-100H,11-12H2/t31-,32-,53+,54-,55-,56+,57-,58-,67?,68?/m0/s1
InChI key： YSLFLCIPPPJEHH-GOPLSROQSA-N
SMILES： OC1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c4Oc5c(O)c(O)c(O)cc5C(=O)O[C@@H]5C(O)O[C@H]6COC(=O)c7cc(Oc8c(O)c(O)c(O)cc8C(=O)O[C@H]1[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2OC(=O)c3c4)c(O)c(O)c7c1c(O)c(O)c(O)cc1C(=O)O[C@H]6[C@@H]5OC(=O)c1cc(O)c(O)c(O)c1
Systematic name  (3)：
  • 7α,25β-ビス(ガロイルオキシ)-8β,16-(オキシカルボニル)-26α,32-[オキシカルボニル(3,4,5-トリヒドロキシ-1,2-フェニレン)]-33,34,38,40,41,42,43,44,45,46,47,50,52,53,54-ペンタデカヒドロキシ-2,3:13,14:20,21-トリス[1,3]ブタジエノ-9β,6α:27β,24α-ジ(エポキシメタノ)-15,18-[1,2]エタンジイリデン-31,35-メテノ-1,5,11,19,23,29-ヘキサオキサシクロペンタトリアコンタン-2,13,16,20,31,33-ヘキサエン-4,12,22,30-テトラオン
  • (11S,14S,15R,37S,40S,57S,58R,64S)-4,5,6,12,20,21,22,30,31,32,38,46,47,48,51,52,59,60-オクタデカヒドロキシ-9,17,35,43,55,61-ヘキサオキソ-64-(3,4,5-トリヒドロキシベンゾイルオキシ)-2,10,13,16,28,36,39,42,56,62-デカオキサウンデカシクロ[35.15.6.314,25.224,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54]テトラヘキサコンタ-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-オクタデカエン-58-イル 3,4,5-トリヒドロキシベンゾアート
  • (11S,14S,15R,37S,40S,57S,58R,64S)-4,5,6,12,20,21,22,30,31,32,38,46,47,48,51,52,59,60-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.314,25.224,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-58-yl 3,4,5-trihydroxybenzoate
Other name (3)：
  • 7α,25β-Bis(galloyloxy)-8β,16-(oxycarbonyl)-26α,32-[oxycarbonyl(3,4,5-trihydroxy-1,2-phenylene)]-33,34,38,40,41,42,43,44,45,46,47,50,52,53,54-pentadecahydroxy-2,3:13,14:20,21-tris[1,3]butadieno-9β,6α:27β,24α-di(epoxymethano)-15,18-[1,2]ethanediylidene-31,35-metheno-1,5,11,19,23,29-hexaoxacyclopentatriacontane-2,13,16,20,31,33-hexaene-4,12,22,30-tetraone
  • エノテインB
  • OenotheinB
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