Chem
J-GLOBAL ID：200907002113862109   Nikkaji number：J15.794E

Helveticoside

ヘルベチコシド
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： C29H42O9
Molecular formula furigana： C29-H42-O9
Molecular weight： 534.646
InChI： InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
InChI key： QBILRDAMJUPXCX-AGAUEGNUSA-N
SMILES： C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C1=CC(=O)OC1
Systematic name  (3)：
  • 3β-[(2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル)オキシ]-5,14-ジヒドロキシ-19-オキソ-5β,14β-カルダ-20(22)-エノリド
  • (1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-4,5-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-3a,5a-ジヒドロキシ-11a-メチル-1-(5-オキソ-2,5-ジヒドロフラン-3-イル)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-9a-カルバルデヒド
  • (1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
Other name (5)：
  • エリシミン
  • ヘルベチコシド
  • Erysimin
  • Helveticoside
  • 3β-[(2,6-Dideoxy-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β,14β-card-20(22)-enolide
CAS registry number： 630-64-8
Regulation number (1)：
  • EINECS2111409
KEGG COMPOUND： C08869
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