Chem
J-GLOBAL ID：200907079218544717   Nikkaji number：J1.348.258F

Avenacin B-2

アベナシンB-2
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： C54H80O20
Molecular formula furigana： C54-H80-O20
Molecular weight： 1049.214
InChI： InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
InChI key： RTMPAEPNXWUCGZ-ITFDNFFVSA-N
SMILES： CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@@]32[C@@H]2C[C@@](C)(C=O)[C@H](C[C@]2(C)[C@@H](O)C[C@@]13C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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-ヒドロキシ-21β-(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,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}-3,6b,10,10,12a,12b,14a-ヘプタメチル-イコサヒドロ-1H-ピセノ[13,12b-b]オキシレン-2-イル ベンゾアート
  • (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,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}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate
Other name (3)：
  • 12β,13-Epoxy-3β-[2-O-(β-D-glucopyranosyl)-4-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyloxy]-16β-hydroxy-21β-(benzoyloxy)oleanane-30-al
  • アベナシンB-2
  • Avenacin B-2
KEGG COMPOUND： C08927
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