Chem
J-GLOBAL ID：200907057037581455   Nikkaji number：J1.274.931G

Avenacin A-1

アベナシンA-1
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： C55H83NO21
Molecular formula furigana： C55-H83-N-O21
Molecular weight： 1094.255
InChI： InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1
InChI key： SYXUBXTYGFJFEH-PFTGTSLFSA-N
SMILES： CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O
Systematic name  (3)：
  • 12β,13-エポキシ-3β-[2-O-(β-D-グルコピラノシル)-4-O-(β-D-グルコピラノシル)-α-L-アラビノピラノシルオキシ]-16β,23-ジヒドロキシ-21β-[[2-(メチルアミノ)ベンゾイル]オキシ]オレアナン-30-アール
  • (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-ホルミル-14-ヒドロキシ-9-{[(2S,3R,4S,5S)-4-ヒドロキシ-3,5-ビス({[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ})オキサン-2-イル]オキシ}-10-(ヒドロキシメチル)-3,6b,10,12a,12b,14a-ヘキサメチル-イコサヒドロ-1H-ピセノ[13,12b-b]オキシレン-2-イル 2-(メチルアミノ)ベンゾアート
  • (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl 2-(methylamino)benzoate
Other name (3)：
  • 12β,13-Epoxy-3β-[2-O-(β-D-glucopyranosyl)-4-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyloxy]-16β,23-dihydroxy-21β-[[2-(methylamino)benzoyl]oxy]oleanane-30-al
  • Avenacin A-1
  • アベナシンA-1
KEGG COMPOUND： C08926
Thsaurus map：
Thesaurus Map

Return to Previous Page

TOP

BOTTOM