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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:12 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037761

Secondary Accession Numbers

HMDB37761

Metabolite Identification

Common Name

Nitrosylhaem

Description

Nitrosylhaem belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Based on a literature review very few articles have been published on Nitrosylhaem.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061310002D          

 45 52  0  0  0  0            999 V2000
   -3.0069   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -3.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    3.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    3.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3193   -0.8854    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
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    3.0396   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
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  8 32  1  0  0  0  0
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 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 34 38  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  2  0  0  0  0
M  END

HMDB0037761
     RDKit          3D
Nitrosylhaem
 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.9977   -4.3349   -1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -3.0480   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1826   -2.2179   -3.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.0898   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.0753   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4505    1.0723    2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5901    1.6777    2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.9912    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1853    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    1.1301    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    2.1356    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.2232    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.7822   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5225   -0.8892    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0601   -0.1077    0.8396 Fe  0  0  0  0  0  5  0  0  0  0  0  0
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    1.9813   -1.6882    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9520   -2.0870   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2642   -3.1318   -4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4355    2.1160    6.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1032    4.9603    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 14 15  1  0
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 16 18  1  0
 18 19  1  0
 19 20  2  3
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 24 25  1  0
 24 26  2  0
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 27 28  2  3
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 29 30  2  0
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 31 32  1  0
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 34 35  1  0
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 31 37  1  0
 13 38  1  0
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 38 40  2  0
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 41 42  1  0
 42 43  1  0
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 35  2  1  0
 34  9  1  0
 40 11  1  0
 31 12  1  0
 37 15  1  0
 37 21  1  0
 30 23  1  0
 36 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
 10 54  1  0
 14 55  1  0
 17 56  1  0
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 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 44 77  1  0
M  CHG  2  12   1  30   1
M  END


  Mrv0541 05061310002D          

 45 52  0  0  0  0            999 V2000
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   -0.3193   -0.8854    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
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 20 21  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 44  1  0  0  0  0
 34 38  1  0  0  0  0
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 36 41  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037761

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe.NO/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;;1-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;+3;-1/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

> <INCHI_KEY>
ISRYSBPNLWYOKE-HXFTUNQESA-L

> <FORMULA>
C34H32FeN5O5

> <MOLECULAR_WEIGHT>
646.493

> <EXACT_MASS>
646.175286292

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05994465341314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.52

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
150.62

> <JCHEM_REFRACTIVITY>
182.34259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037761
     RDKit          3D
Nitrosylhaem
 77 84  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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  6  8  2  0
  3  9  1  0
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 18 19  1  0
 19 20  2  3
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 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 31 37  1  0
 13 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 35  2  1  0
 34  9  1  0
 40 11  1  0
 31 12  1  0
 37 15  1  0
 37 21  1  0
 30 23  1  0
 36 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
 10 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 20 60  1  0
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 25 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
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 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 44 77  1  0
M  CHG  2  12   1  30   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.613  -4.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.089  -4.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.824  -5.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.930  -6.741   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.313  -7.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.959   0.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.420   0.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.541  -0.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.200  -1.734   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.346  -2.752   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.559  -2.752   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.530  -4.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.486  -5.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -4.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.022  -4.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.396  -6.368   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.404   6.318   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.949   5.812   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.216   6.819   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.659   4.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.795   3.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.085   2.282   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.201   1.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.924   1.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.107   0.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.266   1.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.444   3.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.857   4.040   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.035   5.569   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.799   6.488   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.448   6.181   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.971  -0.550   0.000  0.00  0.00           N+0
HETATM   33 Fe   UNK     0      -0.596  -1.653   0.000  0.00  0.00          Fe+0
HETATM   34  N   UNK     0       0.367  -0.414   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.643  -2.616   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.323  -2.451   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.982  -1.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.992  -0.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.654   1.319   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.130   1.759   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.122  -3.580   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.637  -3.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.460  -2.341   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       3.937  -1.575   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.674  -0.998   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   26                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12   33                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26    7   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    8   25   33                                                  
CONECT   33   11   32   34   35                                             
CONECT   33   44                                        
CONECT   34   23   33   38                                                  
CONECT   35   14   33   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   34   37   39                                                  
CONECT   39   22   38   40                                                  
CONECT   40   39                                                            
CONECT   41   15   36   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   33   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

COMPND    HMDB0037761
HETATM    1  C1  UNL     1      -0.998  -4.335  -1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.322  -3.048  -1.432  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.435  -2.280  -2.239  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.058  -2.726  -3.526  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.258  -3.597  -3.339  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.353  -2.943  -2.605  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.613  -3.346  -1.298  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.183  -2.218  -3.234  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.657  -1.090  -1.585  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.001   0.075  -2.211  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.178   1.186  -1.218  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.192   0.840   0.056  1.00  0.00           N1+
HETATM   13  C10 UNL     1       2.482   1.292   0.546  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.609   1.403   1.885  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.451   1.072   2.763  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.178   1.656   4.016  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.285   2.047   4.961  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.157   1.697   4.118  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.857   2.277   5.287  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.203   2.229   5.230  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.590   1.678   2.780  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.949   1.991   2.293  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.369   1.185   1.333  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.621   1.130   0.580  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.732   2.136   0.688  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.887  -0.223   0.602  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.026  -0.782  -0.010  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.020  -1.297  -0.540  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.522  -0.889   0.799  1.00  0.00           C  
HETATM   30  N2  UNL     1      -1.600   0.012   0.959  1.00  0.00           N1+
HETATM   31 FE1  UNL     1       0.060  -0.108   0.840  1.00  0.00          FE  
HETATM   32  N3  UNL     1       0.822  -1.597   1.844  1.00  0.00           N  
HETATM   33  O3  UNL     1       1.981  -1.688   1.716  1.00  0.00           O  
HETATM   34  N4  UNL     1      -0.118  -1.007  -0.430  1.00  0.00           N  
HETATM   35  C27 UNL     1      -0.952  -2.087  -0.624  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.112  -2.086   0.014  1.00  0.00           C  
HETATM   37  N5  UNL     1       0.258   0.863   2.071  1.00  0.00           N  
HETATM   38  C29 UNL     1       2.970   2.381  -0.403  1.00  0.00           C  
HETATM   39  C30 UNL     1       4.113   3.296  -0.189  1.00  0.00           C  
HETATM   40  C31 UNL     1       2.167   2.280  -1.434  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.379   2.940  -2.771  1.00  0.00           C  
HETATM   42  C33 UNL     1       1.283   3.875  -3.146  1.00  0.00           C  
HETATM   43  C34 UNL     1       1.110   4.969  -2.128  1.00  0.00           C  
HETATM   44  O4  UNL     1       0.788   4.468  -0.835  1.00  0.00           O  
HETATM   45  O5  UNL     1       0.320   5.937  -2.450  1.00  0.00           O  
HETATM   46  H1  UNL     1      -1.837  -4.019  -2.503  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.298  -4.945  -2.430  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.413  -4.831  -0.969  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.264  -3.132  -4.145  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.431  -1.812  -4.073  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.641  -3.829  -4.375  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.028  -4.573  -2.880  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.417  -2.638  -0.593  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.044   0.190  -3.263  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.606   1.573   2.270  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.392   1.198   5.656  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.882   2.908   5.503  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.231   2.229   4.416  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.436   2.116   6.281  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.768   2.651   6.083  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.717   1.380   4.777  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.497   2.830   2.693  1.00  0.00           H  
HETATM   63  H18 UNL     1      -5.714   1.651   0.855  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.557   2.741   1.616  1.00  0.00           H  
HETATM   65  H20 UNL     1      -4.682   2.813  -0.162  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.557  -1.134   1.215  1.00  0.00           H  
HETATM   67  H22 UNL     1      -6.741  -0.621  -1.059  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.210  -2.360  -0.726  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.850  -2.888  -0.091  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.738   4.336  -0.307  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.868   3.160  -0.994  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.508   3.166   0.834  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.331   3.468  -2.780  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.453   2.132  -3.550  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.503   4.320  -4.135  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.299   3.358  -3.207  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.103   4.960   0.003  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   35
CONECT    3    4    9
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7    8    8
CONECT    7   53
CONECT    9   10   10   34
CONECT   10   11   54
CONECT   11   12   12   40
CONECT   12   13   31
CONECT   13   14   14   38
CONECT   14   15   55
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   56   57   58
CONECT   18   19   21   21
CONECT   19   20   20   59
CONECT   20   60   61
CONECT   21   22   37
CONECT   22   23   23   62
CONECT   23   24   30
CONECT   24   25   26   26
CONECT   25   63   64   65
CONECT   26   27   29
CONECT   27   28   28   66
CONECT   28   67   68
CONECT   29   30   30   36
CONECT   30   31
CONECT   31   32   34   37
CONECT   32   33   33
CONECT   34   35
CONECT   35   36   36
CONECT   36   69
CONECT   38   39   40   40
CONECT   39   70   71   72
CONECT   40   41
CONECT   41   42   73   74
CONECT   42   43   75   76
CONECT   43   44   45   45
CONECT   44   77
END

HMDB0037761
     RDKit          3D
Nitrosylhaem
 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.9977   -4.3349   -1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -3.0480   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.2800   -2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -2.7262   -3.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -3.5969   -3.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -2.9429   -2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -3.3463   -1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -2.2179   -3.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.0898   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.0753   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.1858   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.8404    0.0561 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4820    1.2920    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.4033    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.0723    2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.6562    4.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.0469    4.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.6968    4.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.2765    5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    2.2287    5.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.6777    2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.9912    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1853    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    1.1301    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    2.1356    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.2232    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.7822   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -1.2975   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.8892    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0118    0.9590 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0601   -0.1077    0.8396 Fe  0  0  0  0  0  5  0  0  0  0  0  0
    0.8223   -1.5965    1.8435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.6882    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.0066   -0.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -2.0870   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -2.0856    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    0.8633    2.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    2.3813   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    3.2962   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.2798   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    2.9400   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    3.8753   -3.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    4.9691   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    4.4676   -0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    5.9370   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -4.0192   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -4.9448   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -4.8308   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -3.1318   -4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.8124   -4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -3.8292   -4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -4.5732   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -2.6378   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1900   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.5731    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.1977    5.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.9084    5.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    2.2292    4.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    2.1160    6.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    2.6508    6.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.3805    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.8303    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    1.6507    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    2.7405    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.8127   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -1.1336    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413   -0.6214   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -2.3598   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -2.8879   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    4.3358   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    3.1605   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.1665    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    3.4679   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    2.1322   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    4.3202   -4.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    3.3577   -3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    4.9603    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 31 37  1  0
 13 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 35  2  1  0
 34  9  1  0
 40 11  1  0
 31 12  1  0
 37 15  1  0
 37 21  1  0
 30 23  1  0
 36 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
 10 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 36 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 44 77  1  0
M  CHG  2  12   1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂FeN₅O₅

Average Molecular Weight

646.493

Monoisotopic Molecular Weight

646.175286292

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H34N4O4.Fe.NO/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;;1-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;+3;-1/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

InChI Key

ISRYSBPNLWYOKE-HXFTUNQESA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037761)
Cytoplasm (HMDB: HMDB0037761)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037761)

Source

Exogenous

Food

Food (HMDB: HMDB0037761)

Not Available

Nutrient (HMDB: HMDB0037761)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	1.52	ALOGPS
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	150.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	182.34 m³·mol⁻¹	ChemAxon
Polarizability	71.06 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	243.0	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	243.9	32859911
AllCCS	[M+Na]+	244.2	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	225.8	32859911
AllCCS	[M+HCOO]-	228.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016902

KNApSAcK ID

Not Available

Chemspider ID

59696700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nitrosylhaem (HMDB0037761)

MOL for HMDB0037761 (Nitrosylhaem)

3D MOL for HMDB0037761 (Nitrosylhaem)

3D SDF for HMDB0037761 (Nitrosylhaem)

3D-SDF for HMDB0037761 (Nitrosylhaem)

PDB for HMDB0037761 (Nitrosylhaem)

3D PDB for HMDB0037761 (Nitrosylhaem)

SMILES for HMDB0037761 (Nitrosylhaem)

INCHI for HMDB0037761 (Nitrosylhaem)

Structure for HMDB0037761 (Nitrosylhaem)

3D Structure for HMDB0037761 (Nitrosylhaem)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices