1.0 2010-04-08 22:05:41 UTC 2019-11-26 02:58:33 UTC FDB003162 Methyl phaeophorbide b Methyl phaeophorbide b is a member of the class of compounds known as chlorins. Chlorins are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages. Methyl phaeophorbide b is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Methyl phaeophorbide b can be found in japanese persimmon, which makes methyl phaeophorbide b a potential biomarker for the consumption of this food product. Methyl phaeophorbide b Methyl phaeophorbide-b Methyl pheophorbide b Pheophorbide b, methyl ester C36H36N4O6 620.6942 620.263484904 methyl 16-ethenyl-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate methyl 16-ethenyl-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate 5522-71-4 CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(=O)OC InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,33-31- NUQASTRTTSQPAJ-GLLTXCFPSA-N logp 4.55 ALOGPS logs -4.61 ALOGPS solubility 1.52e-02 g/l ALOGPS melting_point Mp 269° logp 4.94 ChemAxon pka_strongest_acidic 2.6 ChemAxon pka_strongest_basic 6.79 ChemAxon iupac methyl 16-ethenyl-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate ChemAxon average_mass 620.6942 ChemAxon mono_mass 620.263484904 ChemAxon smiles CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(=O)OC ChemAxon formula C36H36N4O6 ChemAxon inchi InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,33-31- ChemAxon inchikey NUQASTRTTSQPAJ-GLLTXCFPSA-N ChemAxon polar_surface_area 144.1 ChemAxon refractivity 173.78 ChemAxon polarizability 70.24 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1263685 Specdb::MsMs 1263686 Specdb::MsMs 1263687 Specdb::MsMs 1378771 Specdb::MsMs 1378772 Specdb::MsMs 1378773 Specdb::MsMs 3599147 Specdb::MsMs 3599148 Specdb::MsMs 3599149 Specdb::MsMs 3599150 Specdb::MsMs 3599151 Specdb::MsMs 3599152 Japanese persimmon Type 1 specific Diospyros kaki 35925