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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:54 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032280

Secondary Accession Numbers

HMDB32280

Metabolite Identification

Common Name

Fd&c blue no. 1, aluminum lake

Description

Fd&c blue no. 1, aluminum lake, also known as acid blue 9-aluminum lake or brilliant blue, aluminium salt, belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on Fd&c blue no. 1, aluminum lake.

Structure

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


  Mrv0541 02241221062D          

 51 55  0  0  0  0            999 V2000
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 49  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2  24   1  35  -1
M  END

HMDB0032280
     RDKit          3D
Fd&c blue no. 1, aluminum lake
 87 91  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  24   1  36  -1
M  END


  Mrv0541 02241221062D          

 51 55  0  0  0  0            999 V2000
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  2  0  0  0  0
 20 39  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2  24   1  35  -1
M  END
> <DATABASE_ID>
HMDB0032280

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

> <INCHI_KEY>
CTRXDTYTAAKVSM-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O9S3

> <MOLECULAR_WEIGHT>
748.885

> <EXACT_MASS>
748.15829283

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
76.12306157567838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
2.6495560096254933

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351796

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
172.18999999999997

> <JCHEM_REFRACTIVITY>
221.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032280
     RDKit          3D
Fd&c blue no. 1, aluminum lake
 87 91  0  0  0  0  0  0  0  0999 V2000
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 29 75  1  0
 30 76  1  0
 31 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
M  CHG  2  24   1  36  -1
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  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       8.002   1.540   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.462   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       4.001 -19.250   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0       2.667 -20.020   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       4.771 -20.584   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.231 -17.916   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0       6.105  -5.954   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.565  -3.286   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   40                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   23   39                                                       
CONECT   39   38   20                                                       
CONECT   40   19   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   12   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0032280
HETATM    1  C1  UNL     1      -4.742   3.243  -1.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.877   1.743  -1.453  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.551   1.036  -0.234  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.367   1.119   0.922  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.783   0.787   0.648  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.262  -0.493   0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.591  -0.733   0.187  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.517   0.278   0.106  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.059   1.562   0.297  1.00  0.00           C  
HETATM   10  S1  UNL     1     -10.179   2.921   0.209  1.00  0.00           S  
HETATM   11  O1  UNL     1      -9.594   4.037   1.024  1.00  0.00           O  
HETATM   12  O2  UNL     1     -11.539   2.544   0.749  1.00  0.00           O  
HETATM   13  O3  UNL     1     -10.225   3.393  -1.392  1.00  0.00           O  
HETATM   14  C9  UNL     1      -7.733   1.811   0.560  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.368   0.249  -0.223  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.995  -0.569  -1.246  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.808  -1.243  -1.162  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.959  -1.116  -0.052  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.286  -1.822  -0.032  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.405  -1.181   0.180  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.694  -1.914   0.198  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.732  -1.138   0.376  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.241   0.048   0.564  1.00  0.00           C  
HETATM   24  N2  UNL     1       4.749   1.236   0.755  1.00  0.00           N1+
HETATM   25  C19 UNL     1       4.475   2.000   1.942  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.723   2.219   2.790  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.549   1.761  -0.320  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.903   1.222  -0.344  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.257   0.234   0.569  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.541  -0.283   0.489  1.00  0.00           C  
HETATM   31  C25 UNL     1       9.409   0.183  -0.458  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.041   1.157  -1.349  1.00  0.00           C  
HETATM   33  S2  UNL     1      10.227   1.659  -2.534  1.00  0.00           S  
HETATM   34  O4  UNL     1      11.597   1.474  -1.968  1.00  0.00           O  
HETATM   35  O5  UNL     1      10.012   3.079  -2.891  1.00  0.00           O  
HETATM   36  O6  UNL     1      10.017   0.714  -3.927  1.00  0.00           O1-
HETATM   37  C27 UNL     1       7.780   1.705  -1.314  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.666   0.871   0.534  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.591   0.249   0.368  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.314  -3.257  -0.291  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.107  -3.648  -1.383  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.257  -4.976  -1.683  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.634  -5.945  -0.924  1.00  0.00           C  
HETATM   44  C34 UNL     1      -0.137  -5.539   0.138  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.305  -4.197   0.464  1.00  0.00           C  
HETATM   46  S3  UNL     1      -1.306  -3.742   1.814  1.00  0.00           S  
HETATM   47  O7  UNL     1      -2.597  -3.154   1.400  1.00  0.00           O  
HETATM   48  O8  UNL     1      -1.619  -5.027   2.596  1.00  0.00           O  
HETATM   49  O9  UNL     1      -0.404  -2.764   2.814  1.00  0.00           O  
HETATM   50  C36 UNL     1      -1.369  -0.285   0.960  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.537   0.386   0.891  1.00  0.00           C  
HETATM   52  H1  UNL     1      -4.389   3.495  -0.232  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.776   3.675  -1.378  1.00  0.00           H  
HETATM   54  H3  UNL     1      -4.085   3.736  -1.985  1.00  0.00           H  
HETATM   55  H4  UNL     1      -4.152   1.499  -2.273  1.00  0.00           H  
HETATM   56  H5  UNL     1      -5.867   1.470  -1.864  1.00  0.00           H  
HETATM   57  H6  UNL     1      -5.006   0.420   1.747  1.00  0.00           H  
HETATM   58  H7  UNL     1      -5.300   2.135   1.421  1.00  0.00           H  
HETATM   59  H8  UNL     1      -6.549  -1.327   0.498  1.00  0.00           H  
HETATM   60  H9  UNL     1      -8.975  -1.726   0.033  1.00  0.00           H  
HETATM   61  H10 UNL     1     -10.570   0.068  -0.098  1.00  0.00           H  
HETATM   62  H11 UNL     1      -9.349   3.794  -1.629  1.00  0.00           H  
HETATM   63  H12 UNL     1      -7.385   2.838   0.707  1.00  0.00           H  
HETATM   64  H13 UNL     1      -3.669  -0.650  -2.107  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.524  -1.912  -2.001  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.734  -2.966   0.096  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.704  -1.901   0.385  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.972   2.942   1.762  1.00  0.00           H  
HETATM   69  H18 UNL     1       3.787   1.392   2.632  1.00  0.00           H  
HETATM   70  H19 UNL     1       5.463   2.829   3.706  1.00  0.00           H  
HETATM   71  H20 UNL     1       6.061   1.228   3.187  1.00  0.00           H  
HETATM   72  H21 UNL     1       6.504   2.737   2.242  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.661   2.878  -0.160  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.002   1.629  -1.290  1.00  0.00           H  
HETATM   75  H24 UNL     1       6.580  -0.137   1.304  1.00  0.00           H  
HETATM   76  H25 UNL     1       8.853  -1.061   1.196  1.00  0.00           H  
HETATM   77  H26 UNL     1      10.408  -0.229  -0.512  1.00  0.00           H  
HETATM   78  H27 UNL     1       7.492   2.465  -2.019  1.00  0.00           H  
HETATM   79  H28 UNL     1       2.844   1.891   0.617  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.618   0.839   0.319  1.00  0.00           H  
HETATM   81  H30 UNL     1       1.617  -2.922  -2.007  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.886  -5.287  -2.541  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.729  -7.009  -1.137  1.00  0.00           H  
HETATM   84  H33 UNL     1      -0.665  -6.248   0.775  1.00  0.00           H  
HETATM   85  H34 UNL     1       0.177  -3.383   3.344  1.00  0.00           H  
HETATM   86  H35 UNL     1      -0.771  -0.141   1.877  1.00  0.00           H  
HETATM   87  H36 UNL     1      -2.845   1.049   1.714  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   15
CONECT    4    5   57   58
CONECT    5    6    6   14
CONECT    6    7   59
CONECT    7    8    8   60
CONECT    8    9   61
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   62
CONECT   14   63
CONECT   15   16   16   51
CONECT   16   17   64
CONECT   17   18   18   65
CONECT   18   19   50
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   66
CONECT   22   23   67
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   68   69
CONECT   26   70   71   72
CONECT   27   28   73   74
CONECT   28   29   29   37
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   32   77
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   78
CONECT   38   39   39   79
CONECT   39   80
CONECT   40   41   41   45
CONECT   41   42   81
CONECT   42   43   43   82
CONECT   43   44   83
CONECT   44   45   45   84
CONECT   45   46
CONECT   46   47   47   48   48
CONECT   46   49
CONECT   49   85
CONECT   50   51   51   86
CONECT   51   87
END

HMDB0032280
     RDKit          3D
Fd&c blue no. 1, aluminum lake
 87 91  0  0  0  0  0  0  0  0999 V2000
   -4.7420    3.2432   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    1.7434   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.0361   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    1.1194    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.7868    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618   -0.4934    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912   -0.7330    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5169    0.2776    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592    1.5616    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792    2.9212    0.2090 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.5941    4.0374    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5392    2.5437    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2248    3.3931   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7335    1.8106    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.2493   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.5685   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -1.2432   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.1165   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.8223   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.1810    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.9141    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1382    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    0.0479    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.2358    0.7546 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4755    2.0004    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    2.2186    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.7607   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    1.2218   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    0.2338    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408   -0.2833    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095    0.1829   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414    1.1573   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268    1.6593   -2.5343 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.5973    1.4737   -1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    3.0786   -2.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170    0.7135   -3.9267 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7803    1.7051   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.8713    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.2486    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -3.2571   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -3.6477   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -4.9761   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -5.9454   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -5.5387    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -4.1967    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -3.7423    1.8135 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5970   -3.1543    1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -5.0270    2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -2.7635    2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.2853    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.3862    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    3.4945   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    3.6750   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    3.7358   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    1.4991   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8667    1.4704   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.4203    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    2.1345    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490   -1.3272    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9752   -1.7265    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5702    0.0685   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3488    3.7941   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.8380    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.6500   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -1.9120   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -2.9664    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.9014    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    2.9416    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.3925    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    2.8294    3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    1.2276    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    2.7370    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.8782   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    1.6291   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -0.1370    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8527   -1.0606    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078   -0.2286   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    2.4646   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.8909    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    0.8386    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -2.9223   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -5.2866   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -7.0089   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -6.2479    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -3.3825    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.1414    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.0487    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 45 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
M  CHG  2  24   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acid blue 9-aluminum lake	HMDB
C.I. acid blue 9-aluminum lake	HMDB
C.I. FOOD blue 2-aluminum lake	HMDB
C.I. pigment blue 78	HMDB
FDC Blue no. 1-aluminum lake	HMDB
FOOD Blue no. 1-aluminum lake	HMDB
Japan blue 1-aluminum lake	HMDB
Brilliant blue potassium, sodium salt	HMDB
Brilliant blue, aluminium salt	HMDB
Brilliant blue, disodium salt	HMDB
DC Blue no. 4	HMDB
Brilliant blue FCF	HMDB
D And C blue no.4	HMDB
FD And C blue no.1	HMDB
Brilliant blue diammonium salt	HMDB
Blue 4	HMDB
Caries check blue	HMDB
Erioglaucine	HMDB
F D And C blue #1	HMDB
Brilliant blue FCF, diammonium salt	HMDB
Blue no. 1	HMDB
Brilliant blue	HMDB
Acid blue 9	HMDB
FOOD Blue 2	HMDB
Brilliant blue al (3:1) salt	HMDB
Brilliant blue dipotassium salt	HMDB
2-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonic acid	HMDB
2-[(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulphonate	HMDB
2-[(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulphonic acid	HMDB

Chemical Formula

C₃₇H₃₆N₂O₉S₃

Average Molecular Weight

748.885

Monoisotopic Molecular Weight

748.15829283

IUPAC Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

Traditional Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

CAS Registry Number

68921-42-6

SMILES

CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

InChI Key

CTRXDTYTAAKVSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Aralkylamine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Azomethine
Organosulfonic acid
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032280)
Cytoplasm (HMDB: HMDB0032280)

Source

Endogenous

Endogenous (HMDB: HMDB0032280)

Exogenous

Food

Food (HMDB: HMDB0032280)

Exogenous (HMDB: HMDB0032280)

Process

Not Available

Role

Not Available

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	0.00017 g/L	ALOGPS
logP	0.43	ALOGPS
logP	2.65	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	221.04 m³·mol⁻¹	ChemAxon
Polarizability	76.12 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	251.979	30932474
DeepCCS	[M-H]-	250.2	30932474
DeepCCS	[M-2H]-	284.234	30932474
DeepCCS	[M+Na]+	258.01	30932474
AllCCS	[M+H]+	264.2	32859911
AllCCS	[M+H-H2O]+	263.7	32859911
AllCCS	[M+NH4]+	264.6	32859911
AllCCS	[M+Na]+	264.7	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	242.4	32859911
AllCCS	[M+HCOO]-	246.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.25 minutes	32390414
Predicted by Siyang on May 30, 2022	16.9258 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2874.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	264.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	749.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	492.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	611.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1490.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	660.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1355.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	224.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	218.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fd&c blue no. 1, aluminum lake	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S(O)(=O)=O	10569.0	Standard polar	33892256
Fd&c blue no. 1, aluminum lake	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S(O)(=O)=O	4138.4	Standard non polar	33892256
Fd&c blue no. 1, aluminum lake	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S(O)(=O)=O	6598.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fd&c blue no. 1, aluminum lake,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6503.9	Semi standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5514.9	Standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	6534.2	Semi standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5523.2	Standard non polar	33892256
Fd&c blue no. 1, aluminum lake,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	6348.7	Semi standard non polar	33892256
Fd&c blue no. 1, aluminum lake,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5674.6	Standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	6706.0	Semi standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O)C=C1	5757.9	Standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	6739.9	Semi standard non polar	33892256
Fd&c blue no. 1, aluminum lake,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=CC=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5759.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fd&c blue no. 1, aluminum lake GC-MS (Non-derivatized) - 70eV, Positive	splash10-010r-4300059800-11940c8f95bea132a75f	2017-11-06	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 - Fd&c blue no. 1, aluminum lake 10V, Positive-QTOF	splash10-006t-0300002900-15215bc27b54706d84cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 20V, Positive-QTOF	splash10-00di-1910138200-18c241119130321ea680	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 40V, Positive-QTOF	splash10-00dl-5900025000-6e0202d60fad8cf13fab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 10V, Negative-QTOF	splash10-0002-0000001900-8cbe09b349c08e2faab2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 20V, Negative-QTOF	splash10-00kb-3010047900-f4eb2aa62f4eadb56c9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 40V, Negative-QTOF	splash10-001i-9100131000-eca15048fd9510e4a12c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 10V, Negative-QTOF	splash10-0002-0000000900-5b09e8be8f7abce69642	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 20V, Negative-QTOF	splash10-000i-0100009600-87a180d1417a23c06f10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 40V, Negative-QTOF	splash10-001i-6300039700-f606e9c614894d4880cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 10V, Positive-QTOF	splash10-0002-0000021900-c0cc2796e40164a15a22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 20V, Positive-QTOF	splash10-00ke-3100089600-152a1f17bcb1a9b8a9d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fd&c blue no. 1, aluminum lake 40V, Positive-QTOF	splash10-01qi-0611069200-579b6024cec085a3235e	2021-09-23	Wishart Lab	View Spectrum

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

FDB009415

KNApSAcK ID

Not Available

Chemspider ID

110249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123671

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Fd&c blue no. 1, aluminum lake (HMDB0032280)

MOL for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

3D MOL for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

3D SDF for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

3D-SDF for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

PDB for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

3D PDB for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

SMILES for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

INCHI for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

Structure for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

3D Structure for HMDB0032280 (Fd&c blue no. 1, aluminum lake)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra