Chem
J-GLOBAL ID：200907021355727316   Nikkaji number：J444.992D

Abrusoside A

アブルソシド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： C36H54O10
Molecular formula furigana： C36-H54-O10
Molecular weight： 646.818
InChI： InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34+,35+,36-/m0/s1
InChI key： CJHYXUPCGHKJOO-TUUFPCLTSA-N
SMILES： C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]4(C)C(=O)O)[C@@H]1CC=C(C)C(=O)O1
Systematic name  (3)：
  • (20S,22S)-3β-(β-D-グルコピラノシルオキシ)-22-ヒドロキシ-9β,19-シクロラノスタ-24-エン-26,29-二酸δ-ラクトン
  • (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-トリメチル-15-[(1S)-1-[(2S)-5-メチル-6-オキソ-3,6-ジヒドロ-2H-ピラン-2-イル]エチル]-6-{[(2R,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}ペンタシクロ[9.7.0.01,3.03,8.012,16]オクタデカン-7-カルボン酸
  • (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Other name (3)：
  • アブルソシドA
  • Abrusoside A
  • (20S,22S)-3β-(β-D-Glucopyranosyloxy)-22-hydroxy-9β,19-cyclolanost-24-ene-26,29-dioic acid δ-lactone
CAS registry number： 124962-06-7
KEGG COMPOUND： C08920
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