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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:01 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031986

Secondary Accession Numbers

HMDB31986

Metabolite Identification

Common Name

C.I. Pigment Red 149

Description

C.I. Pigment Red 149 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. C.I. Pigment Red 149 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241214572D          

 46 54  0  0  0  0            999 V2000
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 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
M  END

HMDB0031986
     RDKit          3D
C.I. Pigment Red 149
 72 80  0  0  0  0  0  0  0  0999 V2000
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 46 72  1  0
M  END


  Mrv0541 02241214572D          

 46 54  0  0  0  0            999 V2000
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  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031986

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3

> <INCHI_KEY>
FDXVHZCFTCIKDD-UHFFFAOYSA-N

> <FORMULA>
C40H26N2O4

> <MOLECULAR_WEIGHT>
598.6454

> <EXACT_MASS>
598.18925733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.06667546668032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
8.530713268000003

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4572292299982017

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
179.19980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031986
     RDKit          3D
C.I. Pigment Red 149
 72 80  0  0  0  0  0  0  0  0999 V2000
   10.0063    2.1292    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.330   0.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.330  -0.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.004  -1.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.338  -0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.338   0.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.004   1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.004  -3.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.338  -3.848   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.675  -3.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.675  -1.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.661  -1.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.661  -3.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.330  -3.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.004   3.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.330   3.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.661   3.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.661   1.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.672   1.544   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.672   3.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.338   3.853   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.330  -5.392   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.004  -6.165   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.338  -5.392   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.338   5.392   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.004   6.161   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.327   5.392   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.004  -7.704   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.004   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.330  -8.473   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.330 -10.015   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.004 -10.787   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.340 -10.015   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.340  -8.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.338   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.338  10.009   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.004  10.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.327  10.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.327   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.664 -10.785   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.675 -10.785   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.661  10.779   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.672  10.779   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.659   6.161   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.672   6.161   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.664  -6.162   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.672  -6.162   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   18                                                  
CONECT    6    1    5   14                                                  
CONECT    7    3    8   13                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    4    9                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13    7   12   21                                                  
CONECT   14    6   15   20                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17    1   16                                                       
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   14   19   24                                                  
CONECT   21   13   22   45                                                  
CONECT   22   21   23   27                                                  
CONECT   23    8   22   46                                                  
CONECT   24   20   25   44                                                  
CONECT   25   24   26   28                                                  
CONECT   26   15   25   43                                                  
CONECT   27   22   29   33                                                  
CONECT   28   25   34   38                                                  
CONECT   29   27   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   27   32                                                       
CONECT   34   28   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   28   37                                                       
CONECT   39   30                                                            
CONECT   40   32                                                            
CONECT   41   37                                                            
CONECT   42   35                                                            
CONECT   43   26                                                            
CONECT   44   24                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  108    0
END

COMPND    HMDB0031986
HETATM    1  C1  UNL     1      10.006   2.129   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.202   0.906   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.883  -0.282   0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.164  -1.429  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.890  -2.703  -0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.785  -1.391  -0.095  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.081  -0.216   0.062  1.00  0.00           C  
HETATM    8  N1  UNL     1       5.674  -0.157  -0.007  1.00  0.00           N  
HETATM    9  C8  UNL     1       4.966   0.205  -1.184  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.594   0.490  -2.225  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.493   0.254  -1.208  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.839   0.607  -2.360  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.438   0.651  -2.373  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.688   0.349  -1.261  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.698   0.403  -1.313  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.356   0.758  -2.470  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.728   0.798  -2.476  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.465   0.483  -1.325  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.783   0.127  -0.165  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.497  -0.187   0.981  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.859  -0.543   2.148  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.462  -0.587   2.164  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.763  -0.277   1.033  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.640  -0.325   1.060  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.292  -0.678   2.212  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.671  -0.724   2.235  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.397  -0.414   1.099  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.754  -0.057  -0.068  1.00  0.00           C  
HETATM   29  C27 UNL     1       1.353  -0.007  -0.103  1.00  0.00           C  
HETATM   30  C28 UNL     1       4.866  -0.462   1.119  1.00  0.00           C  
HETATM   31  O2  UNL     1       5.453  -0.793   2.200  1.00  0.00           O  
HETATM   32  C29 UNL     1      -1.390   0.084  -0.152  1.00  0.00           C  
HETATM   33  C30 UNL     1      -4.947  -0.141   0.962  1.00  0.00           C  
HETATM   34  O3  UNL     1      -5.594  -0.428   2.010  1.00  0.00           O  
HETATM   35  N2  UNL     1      -5.660   0.216  -0.200  1.00  0.00           N  
HETATM   36  C31 UNL     1      -7.077   0.251  -0.192  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.716  -0.980  -0.049  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.083  -1.011  -0.035  1.00  0.00           C  
HETATM   39  C34 UNL     1      -9.835  -2.297   0.114  1.00  0.00           C  
HETATM   40  C35 UNL     1      -9.771   0.171  -0.162  1.00  0.00           C  
HETATM   41  C36 UNL     1      -9.145   1.393  -0.304  1.00  0.00           C  
HETATM   42  C37 UNL     1      -9.976   2.622  -0.434  1.00  0.00           C  
HETATM   43  C38 UNL     1      -7.776   1.426  -0.318  1.00  0.00           C  
HETATM   44  C39 UNL     1      -4.918   0.533  -1.357  1.00  0.00           C  
HETATM   45  O4  UNL     1      -5.496   0.862  -2.433  1.00  0.00           O  
HETATM   46  C40 UNL     1       7.808   0.926   0.295  1.00  0.00           C  
HETATM   47  H1  UNL     1      10.665   2.329  -0.246  1.00  0.00           H  
HETATM   48  H2  UNL     1      10.578   2.040   1.569  1.00  0.00           H  
HETATM   49  H3  UNL     1       9.278   2.962   0.779  1.00  0.00           H  
HETATM   50  H4  UNL     1      10.966  -0.289   0.269  1.00  0.00           H  
HETATM   51  H5  UNL     1       9.771  -3.271   0.757  1.00  0.00           H  
HETATM   52  H6  UNL     1      10.967  -2.554  -0.403  1.00  0.00           H  
HETATM   53  H7  UNL     1       9.401  -3.339  -0.976  1.00  0.00           H  
HETATM   54  H8  UNL     1       7.241  -2.293  -0.278  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.378   0.855  -3.264  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.929   0.928  -3.279  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.871   1.012  -3.389  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.319   1.064  -3.339  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.396  -0.794   3.064  1.00  0.00           H  
HETATM   60  H14 UNL     1      -0.955  -0.863   3.067  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.820  -0.932   3.135  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.235  -0.996   3.116  1.00  0.00           H  
HETATM   63  H17 UNL     1      -7.187  -1.898   0.050  1.00  0.00           H  
HETATM   64  H18 UNL     1     -10.787  -2.046   0.596  1.00  0.00           H  
HETATM   65  H19 UNL     1     -10.033  -2.663  -0.932  1.00  0.00           H  
HETATM   66  H20 UNL     1      -9.224  -2.994   0.684  1.00  0.00           H  
HETATM   67  H21 UNL     1     -10.841   0.133  -0.150  1.00  0.00           H  
HETATM   68  H22 UNL     1      -9.999   2.929  -1.511  1.00  0.00           H  
HETATM   69  H23 UNL     1      -9.577   3.467   0.166  1.00  0.00           H  
HETATM   70  H24 UNL     1     -11.003   2.412  -0.126  1.00  0.00           H  
HETATM   71  H25 UNL     1      -7.259   2.380  -0.430  1.00  0.00           H  
HETATM   72  H26 UNL     1       7.282   1.867   0.424  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   46
CONECT    3    4   50
CONECT    4    5    6    6
CONECT    5   51   52   53
CONECT    6    7   54
CONECT    7    8   46   46
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   11   12   12   28
CONECT   12   13   55
CONECT   13   14   14   56
CONECT   14   15   29
CONECT   15   16   16   32
CONECT   16   17   57
CONECT   17   18   18   58
CONECT   18   19   44
CONECT   19   20   32   32
CONECT   20   21   21   33
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   32
CONECT   24   25   29   29
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   28   30
CONECT   28   29
CONECT   30   31   31
CONECT   33   34   34   35
CONECT   35   36   44
CONECT   36   37   37   43
CONECT   37   38   63
CONECT   38   39   40   40
CONECT   39   64   65   66
CONECT   40   41   67
CONECT   41   42   43   43
CONECT   42   68   69   70
CONECT   43   71
CONECT   44   45   45
CONECT   46   72
END

HMDB0031986
     RDKit          3D
C.I. Pigment Red 149
 72 80  0  0  0  0  0  0  0  0999 V2000
   10.0063    2.1292    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2024    0.9065    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -0.2823    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640   -1.4292   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898   -2.7029   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -1.3906   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813   -0.2161    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -0.1573   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    0.2050   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.4901   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    0.2539   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    0.6075   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.6514   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    0.3492   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    0.4033   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.7582   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.7978   -2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    0.4832   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    0.1267   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -0.1866    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.5434    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.5869    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.2774    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -0.3245    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -0.6781    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.7238    2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -0.4144    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.0566   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.0067   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -0.4622    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -0.7928    2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.0844   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -0.1414    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -0.4281    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600    0.2163   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    0.2506   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160   -0.9801   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0833   -1.0108   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8349   -2.2971    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7706    0.1710   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1451    1.3930   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762    2.6220   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7763    1.4256   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    0.5325   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    0.8618   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    0.9255    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    2.3287   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.0403    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.9621    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657   -0.2889    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707   -3.2708    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672   -2.5542   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   -3.3390   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -2.2935   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.8546   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.9284   -3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.0115   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    1.0639   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -0.7940    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.8631    3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -0.9324    3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.9956    3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873   -1.8985    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7874   -2.0456    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0332   -2.6626   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2242   -2.9944    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8407    0.1330   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9993    2.9292   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5765    3.4665    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    2.4118   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593    2.3800   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    1.8674    0.4244 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 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
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 23 32  1  0
 20 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 35 44  1  0
 44 45  2  0
  7 46  2  0
 46  2  1  0
 30  8  1  0
 43 36  1  0
 28 11  1  0
 29 14  1  0
 32 15  1  0
 44 18  1  0
 32 19  2  0
 29 24  2  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
 12 55  1  0
 13 56  1  0
 16 57  1  0
 17 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 37 63  1  0
 39 64  1  0
 39 65  1  0
 39 66  1  0
 40 67  1  0
 42 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  0
 46 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₂₆N₂O₄

Average Molecular Weight

598.6454

Monoisotopic Molecular Weight

598.18925733

IUPAC Name

7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Traditional Name

7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

CAS Registry Number

4948-15-6

SMILES

CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O

InChI Identifier

InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3

InChI Key

FDXVHZCFTCIKDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Anthracene
Phenanthrene
Isoquinolone
Isoquinoline
M-xylene
Xylene
Pyridinone
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Lactam
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031986)

Cellular substructure

Membrane (HMDB: HMDB0031986)

Source

Endogenous

Endogenous (HMDB: HMDB0031986)

Exogenous

Food

Food (HMDB: HMDB0031986)

Process

Not Available

Role

Industrial application

Dye (HMDB: HMDB0031986)

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	5.6e-05 g/L	ALOGPS
logP	5.95	ALOGPS
logP	8.53	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	179.2 m³·mol⁻¹	ChemAxon
Polarizability	69.07 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	239.14	31661259
DarkChem	[M-H]-	236.7	31661259
DeepCCS	[M+H]+	247.991	30932474
DeepCCS	[M-H]-	246.142	30932474
DeepCCS	[M-2H]-	279.598	30932474
DeepCCS	[M+Na]+	253.669	30932474
AllCCS	[M+H]+	246.7	32859911
AllCCS	[M+H-H2O]+	245.5	32859911
AllCCS	[M+NH4]+	247.8	32859911
AllCCS	[M+Na]+	248.1	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Pigment Red 149	CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O	7654.4	Standard polar	33892256
C.I. Pigment Red 149	CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O	5178.3	Standard non polar	33892256
C.I. Pigment Red 149	CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O	6097.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Pigment Red 149 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0300390000-438766a685722ed74c1e	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Positive-QTOF	splash10-0002-0000090000-31a3e8d56df86c83fe7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Positive-QTOF	splash10-0002-0000090000-d6d24006d48ce7d3c6ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Positive-QTOF	splash10-00l2-1000090000-b920ceedb98087f8bffe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Negative-QTOF	splash10-0002-0000090000-d39376bb36c2b94d2226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Negative-QTOF	splash10-0002-0000090000-9336ac55a26784a8493b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Negative-QTOF	splash10-0002-0000090000-bf6ac0091b4abc43880e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Negative-QTOF	splash10-0002-0000090000-cf56406c8316d7041e91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Negative-QTOF	splash10-0002-0000090000-cf56406c8316d7041e91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Negative-QTOF	splash10-0005-0000190000-5aeafe0c7514c1070eba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Positive-QTOF	splash10-0002-0000090000-0f8545fe0f2ba8d0240a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Positive-QTOF	splash10-0002-0000090000-0f8545fe0f2ba8d0240a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Positive-QTOF	splash10-014i-0000190000-7581fd284ace7136c40c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008679

KNApSAcK ID

Not Available

Chemspider ID

56322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62555

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 C.I. Pigment Red 149 (HMDB0031986)

MOL for HMDB0031986 (C.I. Pigment Red 149)

3D MOL for HMDB0031986 (C.I. Pigment Red 149)

3D SDF for HMDB0031986 (C.I. Pigment Red 149)

3D-SDF for HMDB0031986 (C.I. Pigment Red 149)

PDB for HMDB0031986 (C.I. Pigment Red 149)

3D PDB for HMDB0031986 (C.I. Pigment Red 149)

SMILES for HMDB0031986 (C.I. Pigment Red 149)

INCHI for HMDB0031986 (C.I. Pigment Red 149)

Structure for HMDB0031986 (C.I. Pigment Red 149)

3D Structure for HMDB0031986 (C.I. Pigment Red 149)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra