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ScientificNameLabel
Phaeophorbide a
PHCD compound ID : 4741
Chemical Names :
Phaeophorbide a , Phaeophorbide a'
Molecular Formula : C35H38N4O5
Molecular Weight : 594.28422
More Details :
Names & Synonyms:
Smiles: COC(=O)[C@@H]1/C/2=C\3/N/C(=C\c4[nH]c(c(c4C)C=C)/C=c/4\[nH]/c(=C\[C@@H]5N=C2C(=C5C)C1=O)/c(CC)c4C)/[C@H]([C@@H]3CCC(=O)O)C
InChi : InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,25,31,36-38H,1,9-11H2,2-7H3,(H,40,41)/b23-13-,24-12-,27-14-,32-30-/t17-,21-,25-,31+/m0/s1
InChi Key : InChIKey=XQQAGOKYGFIWAT-GOEYPCGKSA-N
PubChem ID : 118989700
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 7.679542
Hydrogen bond donor count : 4 Electric dipole moment : 1.353
XLogP : 3.262 VDW volume : 571.64138
Molecular weight : 594.28422 HOMO-LUMO gap : 6.935000
Herb list :
Refrences & Litretures:
  
750.      Journal:'Phytochemistry'      Year:'2009'      Volume:'70'      Page:'924'      DOI:'10.1016/j.phytochem.2009.04.019'      Title:'A comprehensive metabolite profiling of Isatis tinctoria leaf extracts'
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