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10,12,14-Nonacosatriynoic acid
PHCD compound ID : 1681
Chemical Names :
10,12,14-Nonacosatriynoic acid
Molecular Formula : C29H46O2
Molecular Weight : 426.349781
More Details :
Names & Synonyms:
Smiles: CCCCCCCCCCCCCCC#CC#CC#CCCCCCCCCC(=O)O
InChi : InChI=1S/C29H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-14,21-28H2,1H3,(H,30,31)
InChi Key : InChIKey=HTKRVRRIWSEOMZ-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 20 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 9.252711
Hydrogen bond donor count : 1 Electric dipole moment : 4.900
XLogP : 12.801 VDW volume : 509.265255
Molecular weight : 426.349781 HOMO-LUMO gap : 9.092000
Herb list :
Refrences & Litretures:
  
189.      Journal:'Biochemical Systematics and Ecology'      Year:'2012'      Volume:'41'      Page:'6'      DOI:'10.1016/j.bse.2011.11.003'      Title:'Metabolic ?ngerprinting investigation of Tussilago farfara L. by GC–MS and multivariate data analysis'
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