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ScientificNameLabel
Thymol-glucoside
PHCD compound ID : 3912
Chemical Names :
Thymol-glucoside
Molecular Formula : C16H24O6
Molecular Weight : 312.157288
More Details :
Names & Synonyms: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-isopropyl-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-yl-phenoxy)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-(2-isopropyl-5-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChi Key : InChIKey=GKQGIQVSMCHAFX-IBEHDNSVSA-N
PubChem ID : 88687
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.090090
Hydrogen bond donor count : 4 Electric dipole moment : 1.156
XLogP : 1.181 VDW volume : 294.511279
Molecular weight : 312.157288 HOMO-LUMO gap : 9.325000
Herb list :
Refrences & Litretures:
  
533.      Journal:'Analyst'      Year:'2013'      Volume:'138'      Page:'6881'      DOI:'10.1039/c3an01478a'      Title:'Phytochemical analyses of Ziziphus jujuba Mill. var. spinosa seed by ultrahigh performance liquid chromatography-tandem mass spectrometry and gas chromatography-mass spectrometry'
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