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ScientificNameLabel
caffeoylmalic acid
PHCD compound ID : 537
Chemical Names :
caffeoylmalic acid
Molecular Formula : C13H12O8
Molecular Weight : 296.053217
More Details :
Names & Synonyms: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid , 2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid , 2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxybutanedioic acid , 2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxysuccinic acid
Smiles: OC(=O)C[C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1
InChi Key : InChIKey=PMKQSEYPLQIEAY-YWNRKNDBSA-N
PubChem ID : 6124299
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.167037
Hydrogen bond donor count : 4 Electric dipole moment : 4.581
XLogP : 0.234 VDW volume : 262.014403
Molecular weight : 296.053217 HOMO-LUMO gap : 8.170000
Herb list :
Refrences & Litretures:
  
33.      Journal:'J. Agric. Food Chem'      Year:'2014'      Volume:'62'      Page:'10076'      DOI:'10.1021/jf5025938'      Title:'Identi?cation of Phenylpropanoids in Fig (Ficus carica L.) Leaves'
175.      Journal:'Zeb SpringerPlus'      Year:'2015'      Volume:'4'      Page:'714'      DOI:'10.1186/s40064-015-1514-5'      Title:'Phenolic profile and antioxidant potential of wild watercress (Nasturtium officinale L.)'
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