Chem
J-GLOBAL ID：200907049482864375   Nikkaji number：J1.079.402A

Chebulagic acid

ケブラギン酸
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： C41H30O27
Molecular formula furigana： C41-H30-O27
Molecular weight： 954.664
InChI： InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18-,22?,30+,31-,33+,34-,41+/m1/s1
InChI key： HGJXAVROWQLCTP-LLGRBVSMSA-N
SMILES： O[C@H]1C2C(CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4
Systematic name  (3)：
  • (5R,6R,24S,25R,35S,37S)-3,9,22,27,34-ペンタオキソ-12,13,14,17,18,19,30,31,35-ノナヒドロキシ-37-(ガロイルオキシ)-6,25-(エポキシメタノ)-4,8,23,26,33-ペンタオキサヘキサシクロ[26.7.1.05,24.010,15.016,21.032,36]ヘキサトリアコンタン-10,12,14,16(21),17,19,28,30,32(36)-ノナエン-2-酢酸
  • 2-[(4R,5S,7R,25S,26R,31S)-13,14,15,18,19,20,31,35,36-ノナヒドロキシ-2,10,23,28,32-ペンタオキソ-5-(3,4,5-トリヒドロキシベンゾイルオキシ)-3,6,9,24,27,33-ヘキサオキサヘプタシクロ[28.7.1.04,25.07,26.011,16.017,22.034,38]オクタトリアコンタ-1(37),11,13,15,17,19,21,34(38),35-ノナエン-29-イル]酢酸
  • 2-[(4R,5S,7R,25S,26R,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Other name (5)：
  • (5R,6R,24S,25R,35S,37S)-3,9,22,27,34-Pentaoxo-12,13,14,17,18,19,30,31,35-nonahydroxy-37-(galloyloxy)-6,25-(epoxymethano)-4,8,23,26,33-pentaoxahexacyclo[26.7.1.05,24.010,15.016,21.032,36]hexatriacontane-10,12,14,16(21),17,19,28,30,32(36)-nonene-2-acetic acid
  • ケブラギン酸
  • Chebulagic acid
  • ケブラグ酸
  • ケブラジン酸
KEGG COMPOUND： C10214
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