Np mrd loader

Showing NP-Card for ferrileghemoglobin (NP0339900)

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Record Information
Version2.0
Created at2024-09-12 00:07:22 UTC
Updated at2024-09-12 00:07:22 UTC
NP-MRD IDNP0339900
Secondary Accession NumbersNone
Natural Product Identification
Common Nameferrileghemoglobin
Description ferrileghemoglobin was first documented in 1985 (PMID: 2986971). Based on a literature review very few articles have been published on ferrileghemoglobin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339900 (ferrileghemoglobin)


  Mrv2104 05272302392D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    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  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END
Download

3D MOL for NP0339900 (ferrileghemoglobin)

Download
3D SDF for NP0339900 (ferrileghemoglobin)

  Mrv2104 05272302392D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    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  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END
> <DATABASE_ID>
NP0339900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;

> <INCHI_KEY>
VIJMEYIOPTVQKA-PVPKHRJZNA-N

> <FORMULA>
C36H36FeN4O2

> <MOLECULAR_WEIGHT>
612.552

> <EXACT_MASS>
612.21602

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52434054979145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <JCHEM_LOGP>
3.2814516170565087

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
19.663828744088217

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.785316847254766

> <JCHEM_PKA_STRONGEST_BASIC>
-6.977337425615801

> <JCHEM_POLAR_SURFACE_AREA>
51.76

> <JCHEM_REFRACTIVITY>
176.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339900 (ferrileghemoglobin)
Download
PDB for NP0339900 (ferrileghemoglobin)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.260  -3.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.846  -4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.610  -3.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.065  -3.749   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.214  -2.590   0.000  0.00  0.00           N+0
HETATM    6 Fe   UNK     0       1.056  -2.561   0.000  0.00  0.00          Fe+3
HETATM    7  N   UNK     0       1.066  -0.232   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       2.341   0.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.839   2.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.293   2.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.171   0.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.678   0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.103  -1.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.610  -1.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.860  -0.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.608   3.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.729   3.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.086   4.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.976   5.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.333   7.321   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.510   5.779   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.809   0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.235  -1.314   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.346  -2.590   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.196  -3.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.742  -3.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.742  -1.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.991  -0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.836   0.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.085   1.516   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.490   0.884   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.930   3.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.977  -4.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.771  -5.256   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.341  -5.681   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.027  -4.831   0.000  0.00  0.00           N+1
HETATM   37  C   UNK     0      -0.210  -5.681   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.331  -7.227   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.800  -7.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.691  -8.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.225  -8.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.560  -8.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.640  -5.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   24   36                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23    6   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34   25   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35    6   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   37    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

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3D PDB for NP0339900 (ferrileghemoglobin)
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SMILES for NP0339900 (ferrileghemoglobin)
CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C
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INCHI for NP0339900 (ferrileghemoglobin)
InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;
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SynonymsNot Available
Chemical FormulaC36H36FeN4O2
Average Mass612.5520 Da
Monoisotopic Mass612.21602 Da
IUPAC Name10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)
Traditional Name10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)
CAS Registry NumberNot Available
SMILES
CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C
InChI Identifier
InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;
InChI KeyVIJMEYIOPTVQKA-PVPKHRJZNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.28ChemAxon
pKa (Strongest Acidic)18.79ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity176.87 m³·mol⁻¹ChemAxon
Polarizability71.52 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Postnikova GB, Yumakova EM, Yakovleva ES: Spin-label study of conformational changes induced by pH and ligands in leghemoglobin from yellow lupine root nodules. Eur J Biochem. 1985 May 15;149(1):53-8. doi: 10.1111/j.1432-1033.1985.tb08892.x. [PubMed:2986971  ]