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ScientificNameLabel
phytic acid
PHCD compound ID : 732
Chemical Names :
phytic acid
Molecular Formula : C6H18O24P6
Molecular Weight : 659.861371
More Details :
Names & Synonyms: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
Smiles: OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChi : InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5-,6-
InChi Key : InChIKey=IMQLKJBTEOYOSI-DCLYFUHFSA-N
PubChem ID : 890
Rotatable bond count : 12 Rule of five : 3
Hydrogen bond acceptor count : 24 Ionization potential : 9.731413
Hydrogen bond donor count : 12 Electric dipole moment : 5.516
XLogP : -11.406 VDW volume : 429.904869
Molecular weight : 659.861371 HOMO-LUMO gap : 8.880000
Herb list :
Refrences & Litretures:
  
48.      Journal:'J. Agric. Food Chem'      Year:'2004'      Volume:'52'      Page:'1375'      DOI:'10.1021/jf035218u'      Title:'The Composition of Grain and Forage from Glyphosate Tolerant Wheat MON 71800 Is Equivalent to That of Conventional Wheat (Triticum aestivum L.)'
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