Chem
J-GLOBAL ID：200907050174818743   Nikkaji number：J2.767.215I

Spinoside A

スピノシドA
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： C39H56O12
Molecular formula furigana： C39-H56-O12
Molecular weight： 716.865
InChI： InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
InChI key： UODJOGKPOAZZHT-OCCINUARSA-N
SMILES： CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@H](OC(=O)C)[C@H]1O
Systematic name  (3)：
  • (10α,23E)-16α-[(2-O,4-O-ジアセチル-α-L-アラビノピラノシル)オキシ]-2,20,25-トリヒドロキシ-9β-メチル-19-ノルラノスタ-1,5,23-トリエン-3,22-ジオン
  • (2S,3R,4S,5S)-2-{[(1R,2R,3aS,3bR,9aS,9bR,11aR)-1-[(2R,4E)-2,6-ジヒドロキシ-6-メチル-3-オキソヘプタ-4-エン-2-イル]-8-ヒドロキシ-3a,6,6,9b,11a-ペンタメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-2-イル]オキシ}-5-(アセチルオキシ)-4-ヒドロキシオキサン-3-イル アセタート
  • (2S,3R,4S,5S)-2-{[(1R,2R,3aS,3bR,9aS,9bR,11aR)-1-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-5-(acetyloxy)-4-hydroxyoxan-3-yl acetate
Other name (3)：
  • (10α,23E)-16α-[(2-O,4-O-Diacetyl-α-L-arabinopyranosyl)oxy]-2,20,25-trihydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,22-dione
  • Spinoside A
  • スピノシドA
CAS registry number： 119626-74-3
KEGG COMPOUND： C08809
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