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ScientificNameLabel
isocitrate
PHCD compound ID : 702
Chemical Names :
isocitrate
Molecular Formula : C6H8O7
Molecular Weight : 192.027003
More Details :
Names & Synonyms: 1-hydroxypropane-1,2,3-tricarboxylic acid , 1-oxidanylpropane-1,2,3-tricarboxylic acid
Smiles: OC(=O)C[C@@H]([C@H](C(=O)O)O)C(=O)O
InChi : InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
InChi Key : InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N
PubChem ID : 1198
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 11.034646
Hydrogen bond donor count : 4 Electric dipole moment : 3.902
XLogP : -2.064 VDW volume : 165.954577
Molecular weight : 192.027003 HOMO-LUMO gap : 11.122000
Herb list :
Refrences & Litretures:
  
46.      Journal:'J. Agric. Food Chem'      Year:'2006'      Volume:'54'      Page:'8301'      DOI:'10.1021/jf0615451'      Title:'Metabolite Profiling of Wheat Grains (Triticum aestivum L.) from Organic and Conventional Agriculture'
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