Chem
J-GLOBAL ID：200907041376141975   Nikkaji number：J2.736.863H

Glucolesquerellin

グルコレスクエレリン
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： C14H26NO8[O-]S3
Molecular formula furigana： C14-H26-N-O9-S3
Molecular weight： 448.540
InChI： InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1
InChI key： ZAKICGFSIJSCSF-LPUQOGTASA-M
SMILES： CSCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • N-(スルホナトオキシ)-7-(メチルチオ)ヘプタンイミドチオ酸β-D-グルコピラノシル
  • [7-(メチルスルファニル)-1-{[(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]スルファニル}ヘプチリデン]アミノ スルファート
  • [7-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate
Other name (4)：
  • N-(Sulfonatooxy)-7-(methylthio)heptanimidothioic acid β-D-glucopyranosyl ester
  • グルコレスクエレリン
  • Glucolesquerellin
  • 6-Methylthiohexyl glucosinolate
KEGG COMPOUND： C17250
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