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ScientificNameLabel
Pheophytin a
PHCD compound ID : 1533
Chemical Names :
Pheophytin a
Molecular Formula : C55H74N4O5
Molecular Weight : 870.565921
More Details :
Names & Synonyms:
Smiles: COC(=O)[C@@H]1C(=O)C2=C(C)/C/3=C/c4[nH]c(c(c4CC)C)/C=c/4\[nH]/c(=C\C5=N/C(=C/1\C2=N3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@H]5C)/c(C)c4C=C
InChi : InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37-,41+,51+/m1/s1
InChi Key : InChIKey=DQVGVYRSVYCJRR-WQSQQZLZSA-N
PubChem ID : 5459387
Rotatable bond count : 22 Rule of five : 2
Hydrogen bond acceptor count : 9 Ionization potential : 7.681469
Hydrogen bond donor count : 2 Electric dipole moment : 6.334
XLogP : 12.364 VDW volume : 901.388155
Molecular weight : 870.565921 HOMO-LUMO gap : 5.796000
Herb list :
Refrences & Litretures:
  
165.      Journal:'Journal of Chemistry'      Year:'2013'      Volume:''      Page:'126106'      DOI:'10.1155/2013/126106'      Title:'Chemical Composition of Iran’s Pistacia atlantica Cold-Pressed Oil'
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