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ScientificNameLabel
Arbutin
PHCD compound ID : 4212
Chemical Names :
Arbutin
Molecular Formula : C12H16O7
Molecular Weight : 272.089603
More Details :
Names & Synonyms: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChi Key : InChIKey=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PubChem ID : 440936
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 9.124152
Hydrogen bond donor count : 5 Electric dipole moment : 1.489
XLogP : -0.652 VDW volume : 234.117568
Molecular weight : 272.089603 HOMO-LUMO gap : 8.975000
Herb list :
Refrences & Litretures:
  
607.      Journal:'Chemistry of Natural Compounds'      Year:'2007'      Volume:'43'      Page:'239'      DOI:''      Title:'CHEMICAL COMPOSITION OF Cynara scolymus LEAVES'
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