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ScientificNameLabel
pantothenic acid
PHCD compound ID : 719
Chemical Names :
pantothenic acid
Molecular Formula : C9H17N1O5
Molecular Weight : 219.110673
More Details :
Names & Synonyms: 3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid , 3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid , 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid , 3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid , 3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid
Smiles: OCC([C@H](C(=O)NCCC(=O)O)O)(C)C
InChi : InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChi Key : InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PubChem ID : 6613
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 10.167328
Hydrogen bond donor count : 4 Electric dipole moment : 3.060
XLogP : -1.343 VDW volume : 213.895297
Molecular weight : 219.110673 HOMO-LUMO gap : 10.554000
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'
309.      Journal:'BioMed Research International'      Year:'2015'      Volume:''      Page:'925631'      DOI:'10.1155/2015/925631'      Title:'Portulaca oleracea L.: A Review of Phytochemistry and Pharmacological Effects'
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