Np mrd loader

Showing NP-Card for Mg-protoporphyrin (NP0339745)

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Record Information
Version2.0
Created at2024-09-11 23:20:40 UTC
Updated at2024-09-11 23:20:40 UTC
NP-MRD IDNP0339745
Secondary Accession NumbersNone
Natural Product Identification
Common NameMg-protoporphyrin
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339745 (Mg-protoporphyrin)


  Mrv1533005141513012D          

 43 48  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 18  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 33 31  1  4  0  0  0
  4 33  2  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 17 37  1  0  0  0  0
  5 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  CHG  2  24  -1  42  -1
M  END
Download

3D MOL for NP0339745 (Mg-protoporphyrin)

Download
3D SDF for NP0339745 (Mg-protoporphyrin)

  Mrv1533005141513012D          

 43 48  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 18  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 33 31  1  4  0  0  0
  4 33  2  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 17 37  1  0  0  0  0
  5 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  CHG  2  24  -1  42  -1
M  END
> <DATABASE_ID>
NP0339745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC([O-])=O)C2=CC3=C(CCC([O-])=O)C(C)=C4C=C5N=C(C=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4

> <INCHI_KEY>
REJJDEGSUOCEEW-UHFFFAOYSA-J

> <FORMULA>
C34H30MgN4O4

> <MOLECULAR_WEIGHT>
582.944

> <EXACT_MASS>
582.21284432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
66.23271282613344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
7.070772989903021

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.392426115085314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8204921221031887

> <JCHEM_PKA_STRONGEST_BASIC>
2.980979105812675

> <JCHEM_POLAR_SURFACE_AREA>
115.9

> <JCHEM_REFRACTIVITY>
186.70680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339745 (Mg-protoporphyrin)
Download
PDB for NP0339745 (Mg-protoporphyrin)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      13.418   3.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.005   4.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.769   3.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.223   3.763   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.373   2.603   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.262   1.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.769   1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.018   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.837  -0.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.330  -0.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.866  -1.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.320  -1.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.818  -0.566   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.093   0.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.349  -0.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.924   1.328   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.813   2.603   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.963   3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.417   3.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.417   1.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.168   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.323  -0.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.927  -1.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.331  -0.871   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -0.771  -3.035   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.181   4.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.388   5.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.818   5.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.359   7.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.827   7.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.368   5.695   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.132   4.845   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.798   5.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.718   8.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.467   8.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.110   9.896   0.000  0.00  0.00           C+0
HETATM   37 Mg   UNK     0       6.093   2.603   0.000  0.00  0.00          Mg+0
HETATM   38  C   UNK     0       4.430  -3.252   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.073  -4.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.182  -5.908   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.825  -7.307   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.649  -5.765   0.000  0.00  0.00           O-1
HETATM   43  C   UNK     0       7.767  -3.245   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   18   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31    4                                                       
CONECT   34   30                                                            
CONECT   35   29   36                                                       
CONECT   36   35                                                            
CONECT   37   17    5                                                       
CONECT   38   12   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   11                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

Download
3D PDB for NP0339745 (Mg-protoporphyrin)
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SMILES for NP0339745 (Mg-protoporphyrin)
CC1=C(CCC([O-])=O)C2=CC3=C(CCC([O-])=O)C(C)=C4C=C5N=C(C=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C
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INCHI for NP0339745 (Mg-protoporphyrin)
InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4
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View in JSmol
Synonyms
ValueSource
MgProtoMeSH
Divinyl-MG-protoporphyrinMeSH
MG ProtoporphyrinMeSH
Magnesium protoporphyrinMeSH
Chemical FormulaC34H30MgN4O4
Average Mass582.9440 Da
Monoisotopic Mass582.21284 Da
IUPAC Name3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate
Traditional Name3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate
CAS Registry NumberNot Available
SMILES
CC1=C(CCC([O-])=O)C2=CC3=C(CCC([O-])=O)C(C)=C4C=C5N=C(C=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C
InChI Identifier
InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4
InChI KeyREJJDEGSUOCEEW-UHFFFAOYSA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrapyrroles and derivatives  
Sub ClassMetallotetrapyrroles  
Direct ParentMetalloporphyrins  
Alternative Parents
Substituents
  • Metalloporphyrin
    • 

  • Porphyrin
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid salt
    • 

  • Azacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic salt
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.23ALOGPS
logP7.07ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area115.9 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity186.71 m³·mol⁻¹ChemAxon
Polarizability66.23 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031003  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44229120  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available