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ScientificNameLabel
Dihydroosmaronin
PHCD compound ID : 2405
Chemical Names :
Dihydroosmaronin
Molecular Formula : C11H19N1O6
Molecular Weight : 261.121237
More Details :
Names & Synonyms: (3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile , (3S)-3-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butanenitrile , (3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile , (3S)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-butanenitrile , (3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyronitrile
Smiles: OC[C@H]1O[C@@H](OC[C@H](CC#N)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C11H19NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3/t6-,7+,8+,9-,10+,11+/m0/s1
InChi Key : InChIKey=HMHWOCAKHBBOPZ-OVHRRVLLSA-N
PubChem ID : 101691173
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 10.279314
Hydrogen bond donor count : 4 Electric dipole moment : 2.863
XLogP : -1.301 VDW volume : 244.921034
Molecular weight : 261.121237 HOMO-LUMO gap : 11.414000
Herb list :
Refrences & Litretures:
  
268.      Journal:'Allelopathy Journal'      Year:'2009'      Volume:'24'      Page:'225'      DOI:''      Title:'Allelopathic Plants. 19. Barley (Hordeum vulgare L)'
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