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ScientificNameLabel
2-methylcitrate
PHCD compound ID : 703
Chemical Names :
2-methylcitrate
Molecular Formula : C7H7O7
Molecular Weight : 203.019178
More Details :
Names & Synonyms: 2-hydroxybutane-1,2,3-tricarboxylate , 2-oxidanylbutane-1,2,3-tricarboxylate
Smiles: [O-]C(=O)C[C@]([C@@H](C(=O)[O-])C)(C(=O)[O-])O
InChi : InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1
InChi Key : InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-K
PubChem ID : 5460420
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : -1.916458
Hydrogen bond donor count : 1 Electric dipole moment : 6.469
XLogP : -3.397 VDW volume : 179.295874
Molecular weight : 203.019178 HOMO-LUMO gap : 10.918000
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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