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ScientificNameLabel
thiamin
PHCD compound ID : 728
Chemical Names :
thiamin
Molecular Formula : C12H17N4O1S1
Molecular Weight : 265.112307
More Details :
Names & Synonyms: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol , 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol , 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol , 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol , thiamin
Smiles: OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
InChi : InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChi Key : InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N
PubChem ID : 1130
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 12.768316
Hydrogen bond donor count : 2 Electric dipole moment : 4.249
XLogP : -0.461 VDW volume : 229.017584
Molecular weight : 265.112307 HOMO-LUMO gap : 7.473000
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.)'
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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