Np mrd loader

Showing NP-Card for Ferrocytochrome (NP0339130)

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Record Information
Version2.0
Created at2024-09-11 19:49:35 UTC
Updated at2024-09-11 19:49:35 UTC
NP-MRD IDNP0339130
Secondary Accession NumbersNone
Natural Product Identification
Common NameFerrocytochrome
Description Ferrocytochrome was first documented in 2021 (PMID: 33705283). Based on a literature review a small amount of articles have been published on Ferrocytochrome (PMID: 37819114) (PMID: 36790468) (PMID: 33576630) (PMID: 33212391).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339130 (Ferrocytochrome)


  Mrv2104 05262322212D          

 42 49  0  0  0  0            999 V2000
    9.6063   -8.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -8.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -9.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725   -8.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070   -7.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -10.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -11.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -12.0389    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.3714  -12.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570  -13.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013  -13.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7233  -13.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814  -13.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701  -14.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0838  -14.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785  -13.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205  -13.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869  -12.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280  -11.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.0389    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6570  -11.6264    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
   10.6570  -10.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -10.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280  -10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683  -13.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4262  -13.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693  -12.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769  -12.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7348  -11.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425  -11.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921  -11.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004  -10.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  1  30  -2
M  END
Download

3D MOL for NP0339130 (Ferrocytochrome)

Download
3D SDF for NP0339130 (Ferrocytochrome)

  Mrv2104 05262322212D          

 42 49  0  0  0  0            999 V2000
    9.6063   -8.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -8.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -9.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725   -8.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070   -7.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -10.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -11.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -12.0389    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.3714  -12.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570  -13.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013  -13.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7233  -13.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814  -13.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701  -14.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0838  -14.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785  -13.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205  -13.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869  -12.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280  -11.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.0389    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6570  -11.6264    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
   10.6570  -10.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -10.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280  -10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -12.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683  -13.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4262  -13.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693  -12.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769  -12.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7348  -11.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425  -11.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921  -11.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004  -10.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  1  30  -2
M  END
> <DATABASE_ID>
NP0339130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2/b24-12-,25-14?,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;

> <INCHI_KEY>
KASOULBHUXQGJC-NHCNHRESNA-L

> <FORMULA>
C33H32FeN4O4

> <MOLECULAR_WEIGHT>
604.489

> <EXACT_MASS>
604.178389

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
17.251574738834343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-10-ethenyl-5,9,14,15,19-pentamethyl-2lambda4,22,23lambda4,25-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-diuide

> <JCHEM_LOGP>
7.737699999999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.394643106575307

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7921672230275845

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
165.12430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-10-ethenyl-5,9,14,15,19-pentamethyl-2lambda4,22,23lambda4,25-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-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339130 (Ferrocytochrome)
Download
PDB for NP0339130 (Ferrocytochrome)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      17.932 -16.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.958 -17.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.828 -17.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.854 -16.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.362 -17.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.388 -15.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.895 -16.237   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.906 -14.460   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.227 -19.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.560 -20.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.560 -21.703   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.227 -22.473   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      21.227 -24.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.893 -24.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.559 -24.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.362 -24.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.283 -26.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.632 -25.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.171 -26.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.690 -26.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.933 -23.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.253 -25.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.933 -23.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.395 -23.799   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.345 -24.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.029 -22.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.517 -22.378   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.226 -21.703   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      18.559 -22.473   0.000  0.00  0.00           N+0
HETATM   30 Fe   UNK     0      19.893 -21.703   0.000  0.00  0.00          Fe-2
HETATM   31  N   UNK     0      19.893 -20.163   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.559 -19.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.226 -20.163   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.559 -22.473   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.714 -24.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.196 -25.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.649 -22.792   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.157 -22.477   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.638 -21.014   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.146 -20.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      28.172 -21.848   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      27.627 -19.237   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   23   28   30                                                  
CONECT   30   12   29   31   34                                             
CONECT   31    9   30   32                                                  
CONECT   32    2   31   33                                                  
CONECT   33   28   32                                                       
CONECT   34   15   21   30                                                  
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   11   35   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

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3D PDB for NP0339130 (Ferrocytochrome)
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SMILES for NP0339130 (Ferrocytochrome)
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
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INCHI for NP0339130 (Ferrocytochrome)
InChI=1/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2/b24-12-,25-14?,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;
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SynonymsNot Available
Chemical FormulaC33H32FeN4O4
Average Mass604.4890 Da
Monoisotopic Mass604.17839 Da
IUPAC Name4,20-bis(2-carboxyethyl)-10-ethenyl-5,9,14,15,19-pentamethyl-2lambda4,22,23lambda4,25-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-diuide
Traditional Name4,20-bis(2-carboxyethyl)-10-ethenyl-5,9,14,15,19-pentamethyl-2lambda4,22,23lambda4,25-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-diuide
CAS Registry NumberNot Available
SMILES
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
InChI Identifier
InChI=1/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2/b24-12-,25-14?,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;
InChI KeyKASOULBHUXQGJC-NHCNHRESNA-L
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
logP7.74ChemAxon
pKa (Strongest Acidic)3.79ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity165.12 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
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. Cai E, Jia H, Feng R, Zheng W, Li L, Zhang L, Jiang Z, Chang C: Cytochrome c-peroxidase modulates ROS homeostasis to regulate the sexual mating of Sporisorium scitamineum. Microbiol Spectr. 2023 Dec 12;11(6):e0205723. doi: 10.1128/spectrum.02057-23.  Epub 2023 Oct 11. [PubMed:37819114  ] 
  2. Stollmeier M, Kahlert S, Zuschratter W, Oster M, Wimmers K, Isermann B, Rothkotter HJ, Nossol C: Air-liquid interface cultures trigger a metabolic shift in intestinal epithelial cells (IPEC-1). Histochem Cell Biol. 2023 May;159(5):389-400. doi: 10.1007/s00418-023-02180-x.  Epub 2023 Feb 15. [PubMed:36790468  ] 
  3. Mikulova L, Pechova I, Jancura D, Stupak M, Fabian M: Thermodynamics of the P-type Ferryl Form of Bovine Cytochrome c Oxidase. Biochemistry (Mosc). 2021 Jan;86(1):74-83. doi: 10.1134/S0006297921010077. [PubMed:33705283  ] 
  4. Harper-Leatherman AS, Wallace JM, Long JW, Rhodes CP, Graffam ME, Abunar BH, Rolison DR: Redox Cycling within Nanoparticle-Nucleated Protein Superstructures: Electron Transfer between Nanoparticulate Gold, Molecular Reductant, and Cytochrome c. J Phys Chem B. 2021 Feb 25;125(7):1735-1745. doi: 10.1021/acs.jpcb.0c09688. Epub  2021 Feb 12. [PubMed:33576630  ] 
  5. Garg M, Kumar S, Kaur A, Goyal B, Kumar R: Effect of imidazolium based ionic liquids on CO-association dynamics and thermodynamic stability of Ferrocytochrome c. Biophys Chem. 2021 Jan;268:106497. doi: 10.1016/j.bpc.2020.106497. Epub 2020 Nov  5. [PubMed:33212391  ]