Chem
J-GLOBAL ID：200907063079738435   Nikkaji number：J185.478J

Aspecioside

アスペシオシド
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： C29H42O10
Molecular formula furigana： C29-H42-O10
Molecular weight： 550.645
InChI： InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
InChI key： BEDAFJYDKDOALK-FHLCUQDTSA-N
SMILES： C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@@]54[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]53O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O
Systematic name  (3)：
  • 3β-[(6-デオキシ-β-D-アロピラノシル)オキシ]-7β,8-エポキシ-12β,14-ジヒドロキシ-5α-カルダ-20(22)-エノリド
  • 4-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-ジヒドロキシ-10,14-ジメチル-7-{[(2R,3R,4R,5S,6R)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}-2-オキサペンタシクロ[9.7.0.01,3.05,10.014,18]オクタデカン-15-イル]-2,5-ジヒドロフラン-2-オン
  • 4-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2,5-dihydrofuran-2-one
Other name (3)：
  • アスペシオシド
  • Aspecioside
  • 3β-[(6-Deoxy-β-D-allopyranosyl)oxy]-7β,8-epoxy-12β,14-dihydroxy-5α-card-20(22)-enolide
CAS registry number： 101915-75-7
KEGG COMPOUND： C08850
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