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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:40 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032768

Secondary Accession Numbers

HMDB32768

Metabolite Identification

Common Name

C.I. Acid Green 3

Description

C.I. Acid Green 3, also known as FOOD green 1 or guinea green b, 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 C.I. Acid Green 3.

Structure

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


  Mrv0541 02241215092D          

 47 51  0  0  0  0            999 V2000
    0.6854   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1141   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  2  25   1  42  -1
M  END

HMDB0032768
     RDKit          3D
C.I. Acid Green 3
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.8131   -2.2674   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  8  9  1  0
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 37 28  1  0
  1 48  1  0
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  4 53  1  0
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  6 55  1  0
  7 56  1  0
  8 57  1  0
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 17 61  1  0
 21 62  1  0
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 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
M  CHG  2  24   1  36  -1
M  END


  Mrv0541 02241215092D          

 47 51  0  0  0  0            999 V2000
    0.6854   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1715   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  2  0  0  0  0
  3 19  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 38 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  2  25   1  42  -1
M  END
> <DATABASE_ID>
HMDB0032768

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)

> <INCHI_KEY>
SRRJCDUOSQWHGS-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O6S2

> <MOLECULAR_WEIGHT>
668.822

> <EXACT_MASS>
668.201478274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.3148458541951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
4.778424771076991

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.5272073012614031

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.213016346495614

> <JCHEM_PKA_STRONGEST_BASIC>
3.523005864061588

> <JCHEM_POLAR_SURFACE_AREA>
117.82000000000001

> <JCHEM_REFRACTIVITY>
210.421

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032768
     RDKit          3D
C.I. Acid Green 3
 83 87  0  0  0  0  0  0  0  0999 V2000
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    0.5099    1.0277    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  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  C   UNK     0       1.279  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.390  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.055   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.614   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.946  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.614  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.279  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.390   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.390   4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.055   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.279   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.279   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.390  -1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.722  -2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.051  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.051  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.722   0.385   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.386  -2.695   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.721  -1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.386  -4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.051  -5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.056  -2.695   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.281  -2.695   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       6.616  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.281  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.616  -5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.951  -2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.285  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.617  -2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.617  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.285  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.951  -4.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.056  -4.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.388  -5.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.717  -4.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.717  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.388  -1.925   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      11.949  -1.925   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      13.387  -1.822   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.949  -0.385   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      10.769  -1.063   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0     -12.052  -1.925   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0     -13.387  -2.695   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.052  -0.385   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -13.140  -0.837   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   15   19                                                  
CONECT    4    2   10   14                                                  
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    4   13                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19    3   18                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   21   35   39                                                  
CONECT   25    7   26   27                                                  
CONECT   26   25   29                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   24   38                                                       
CONECT   40   31   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0032768
HETATM    1  C1  UNL     1       5.813  -2.267  -2.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.764  -1.401  -0.818  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.614  -0.533  -0.931  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.706   0.504  -1.951  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.692   1.548  -1.632  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.335   2.694  -0.915  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.250   3.668  -0.617  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.562   3.534  -1.025  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.946   2.424  -1.729  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.614   2.210  -2.270  1.00  0.00           S  
HETATM   11  O1  UNL     1       9.619   1.316  -3.461  1.00  0.00           O  
HETATM   12  O2  UNL     1      10.260   3.533  -2.562  1.00  0.00           O  
HETATM   13  O3  UNL     1      10.396   1.406  -0.998  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.010   1.461  -2.016  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.434  -0.630  -0.148  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.433   0.313  -0.216  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.251   0.223   0.538  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.040  -0.826   1.388  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.186  -0.947   2.165  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.370  -0.890   1.576  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.612  -0.995   2.323  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.818  -1.011   1.732  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.976  -0.922   0.279  1.00  0.00           C  
HETATM   24  N2  UNL     1      -5.124  -0.970  -0.293  1.00  0.00           N1+
HETATM   25  C19 UNL     1      -6.401  -1.120   0.398  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.011  -2.471   0.166  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.225  -0.908  -1.758  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.414   0.001  -2.002  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.633  -0.515  -2.367  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.659   0.376  -2.554  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.495   1.727  -2.389  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.261   2.233  -2.021  1.00  0.00           C  
HETATM   33  S2  UNL     1      -6.985   3.938  -1.789  1.00  0.00           S  
HETATM   34  O4  UNL     1      -7.864   4.752  -2.694  1.00  0.00           O  
HETATM   35  O5  UNL     1      -5.539   4.214  -2.011  1.00  0.00           O  
HETATM   36  O6  UNL     1      -7.320   4.275  -0.165  1.00  0.00           O1-
HETATM   37  C27 UNL     1      -6.213   1.345  -1.829  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.731  -0.816  -0.463  1.00  0.00           C  
HETATM   39  C29 UNL     1      -1.519  -0.801   0.136  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.048  -1.200   3.624  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.668  -2.201   4.292  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.499  -2.349   5.668  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.307  -1.469   6.364  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.932  -0.457   5.679  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.758  -0.319   4.309  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.047  -1.778   1.460  1.00  0.00           C  
HETATM   47  C37 UNL     1       3.207  -1.685   0.717  1.00  0.00           C  
HETATM   48  H1  UNL     1       5.707  -3.348  -1.787  1.00  0.00           H  
HETATM   49  H2  UNL     1       6.794  -2.105  -2.572  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.953  -2.043  -2.733  1.00  0.00           H  
HETATM   51  H4  UNL     1       5.702  -2.055   0.049  1.00  0.00           H  
HETATM   52  H5  UNL     1       6.713  -0.819  -0.726  1.00  0.00           H  
HETATM   53  H6  UNL     1       3.757   0.877  -2.317  1.00  0.00           H  
HETATM   54  H7  UNL     1       5.153  -0.034  -2.862  1.00  0.00           H  
HETATM   55  H8  UNL     1       4.311   2.775  -0.608  1.00  0.00           H  
HETATM   56  H9  UNL     1       5.947   4.534  -0.066  1.00  0.00           H  
HETATM   57  H10 UNL     1       8.324   4.285  -0.810  1.00  0.00           H  
HETATM   58  H11 UNL     1      10.371   2.036  -0.206  1.00  0.00           H  
HETATM   59  H12 UNL     1       7.309   0.573  -2.579  1.00  0.00           H  
HETATM   60  H13 UNL     1       2.550   1.171  -0.866  1.00  0.00           H  
HETATM   61  H14 UNL     1       0.510   1.028   0.436  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.600  -1.045   3.406  1.00  0.00           H  
HETATM   63  H16 UNL     1      -4.696  -1.095   2.356  1.00  0.00           H  
HETATM   64  H17 UNL     1      -7.109  -0.297   0.042  1.00  0.00           H  
HETATM   65  H18 UNL     1      -6.279  -0.932   1.451  1.00  0.00           H  
HETATM   66  H19 UNL     1      -8.100  -2.321  -0.017  1.00  0.00           H  
HETATM   67  H20 UNL     1      -6.945  -3.141   1.063  1.00  0.00           H  
HETATM   68  H21 UNL     1      -6.527  -3.027  -0.663  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.342  -1.884  -2.224  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.391  -0.376  -2.218  1.00  0.00           H  
HETATM   71  H24 UNL     1      -7.762  -1.582  -2.497  1.00  0.00           H  
HETATM   72  H25 UNL     1      -9.628  -0.027  -2.843  1.00  0.00           H  
HETATM   73  H26 UNL     1      -9.309   2.413  -2.539  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.250   1.765  -1.540  1.00  0.00           H  
HETATM   75  H28 UNL     1      -2.749  -0.754  -1.554  1.00  0.00           H  
HETATM   76  H29 UNL     1      -0.654  -0.738  -0.512  1.00  0.00           H  
HETATM   77  H30 UNL     1      -1.293  -2.913   3.755  1.00  0.00           H  
HETATM   78  H31 UNL     1      -1.008  -3.155   6.163  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.423  -1.606   7.434  1.00  0.00           H  
HETATM   80  H33 UNL     1       1.559   0.223   6.228  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.275   0.493   3.833  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.891  -2.617   2.134  1.00  0.00           H  
HETATM   83  H36 UNL     1       3.969  -2.471   0.811  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   15
CONECT    4    5   53   54
CONECT    5    6    6   14
CONECT    6    7   55
CONECT    7    8    8   56
CONECT    8    9   57
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   58
CONECT   14   59
CONECT   15   16   16   47
CONECT   16   17   60
CONECT   17   18   18   61
CONECT   18   19   46
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   62
CONECT   22   23   63
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   64   65
CONECT   26   66   67   68
CONECT   27   28   69   70
CONECT   28   29   29   37
CONECT   29   30   71
CONECT   30   31   31   72
CONECT   31   32   73
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   74
CONECT   38   39   39   75
CONECT   39   76
CONECT   40   41   41   45
CONECT   41   42   77
CONECT   42   43   43   78
CONECT   43   44   79
CONECT   44   45   45   80
CONECT   45   81
CONECT   46   47   47   82
CONECT   47   83
END

HMDB0032768
     RDKit          3D
C.I. Acid Green 3
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.8131   -2.2674   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.4011   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.5334   -0.9312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.5040   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    1.5477   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    2.6939   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    3.6675   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    3.5342   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4235   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    2.2100   -2.2705 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.6192    1.3157   -3.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    3.5327   -2.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    1.4056   -0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    1.4605   -2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -0.6296   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.3135   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.2231    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -0.8255    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.9475    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.8902    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.9948    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -1.0106    1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -0.9216    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -0.9702   -0.2926 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.4013   -1.1198    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109   -2.4711    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.9077   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    0.0009   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335   -0.5152   -2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592    0.3758   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    1.7269   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609    2.2328   -2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845    3.9383   -1.7894 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.8639    4.7520   -2.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392    4.2144   -2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3198    4.2747   -0.1650 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.2130    1.3452   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.8158   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.8010    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.1997    3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -2.2005    4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -2.3489    5.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.4693    6.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.4573    5.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.3186    4.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.7780    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.6853    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -3.3485   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -2.1051   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -2.0432   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -2.0546    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.8186   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.8771   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -0.0342   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    2.7751   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    4.5344   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    4.2848   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    2.0356   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.5729   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    1.1705   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    1.0277    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.0449    3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.0953    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089   -0.2972    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -0.9325    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004   -2.3208   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -3.1415    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -3.0271   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -1.8840   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -0.3757   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -1.5820   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6277   -0.0269   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3088    2.4130   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    1.7650   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -0.7541   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.7380   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.9126    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -3.1549    6.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.6062    7.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.2229    6.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    0.4929    3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.6168    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -2.4705    0.8110 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
 18 46  1  0
 46 47  2  0
 14  5  1  0
 47 15  1  0
 39 20  1  0
 45 40  1  0
 37 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
M  CHG  2  24   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FOOD Green 1	MeSH
Guinea green b	MeSH
Benzenesulfonic acid, 4-methyl-, ethyl ester	HMDB
C.I. FOOD green 1	HMDB
Ethyl 4-methylbenzenesulfonate	HMDB
Ethyl P-methyl benzenesulfonate	HMDB
Ethyl P-methylbenzenesulfonate	HMDB
Ethyl P-toluenesulfonate	HMDB
Ethyl P-tosylate	HMDB
Ethyl P-TS	HMDB
Ethyl PTS	HMDB
Ethyl toluene-4-sulphonate	HMDB
Ethyl tosylate	HMDB
Ethyl-P-toluenesulfonate	HMDB
Ethylester kyseliny P-toluensulfonove	HMDB
FD And C green no. 1	HMDB
N-Ethyl-N-[4-[[4-ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
P-Toluenesulfonic acid, ethyl ester	HMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator
C.I. acid green 3	MeSH

Chemical Formula

C₃₇H₃₆N₂O₆S₂

Average Molecular Weight

668.822

Monoisotopic Molecular Weight

668.201478274

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6638-02-4

SMILES

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

InChI Identifier

InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)

InChI Key

SRRJCDUOSQWHGS-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
Benzylamine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032768)
Cytoplasm (HMDB: HMDB0032768)

Source

Exogenous

Food

Food (HMDB: HMDB0032768)

Not Available

Nutrient (HMDB: HMDB0032768)

Industrial application

Dye (HMDB: HMDB0032768)

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	1.8e-05 g/L	ALOGPS
logP	1.91	ALOGPS
logP	4.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	210.42 m³·mol⁻¹	ChemAxon
Polarizability	72.31 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]+	244.796	30932474
DeepCCS	[M-H]-	242.901	30932474
DeepCCS	[M-2H]-	276.14	30932474
DeepCCS	[M+Na]+	250.573	30932474
AllCCS	[M+H]+	256.1	32859911
AllCCS	[M+H-H2O]+	255.2	32859911
AllCCS	[M+NH4]+	256.9	32859911
AllCCS	[M+Na]+	257.1	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	235.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 3	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	9466.3	Standard polar	33892256
C.I. Acid Green 3	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	4531.9	Standard non polar	33892256
C.I. Acid Green 3	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	6056.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 3,1TMS,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=C2)C=C1	6011.6	Semi standard non polar	33892256
C.I. Acid Green 3,1TMS,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=C2)C=C1	4985.4	Standard non polar	33892256
C.I. Acid Green 3,1TBDMS,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=C2)C=C1	6197.8	Semi standard non polar	33892256
C.I. Acid Green 3,1TBDMS,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=C2)C=C1	5224.8	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. Acid Green 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0077-4400559000-5bb588ab233d7c6df315	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. Acid Green 3 10V, Positive-QTOF	splash10-01b9-0300009000-2b168e3f72d23b881710	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 20V, Positive-QTOF	splash10-00di-1921251000-fd47c3f4c9bbc007bf83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 40V, Positive-QTOF	splash10-00dl-9710150000-2f971d1e039141a26c59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 10V, Negative-QTOF	splash10-014i-0000009000-857280ca8855b959c610	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 20V, Negative-QTOF	splash10-014i-2000319000-4bfcf1eecad0d82d64de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 40V, Negative-QTOF	splash10-001i-9100410000-57b8f510c4fe9859f8ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 10V, Negative-QTOF	splash10-014i-0000009000-e4faa7211592112d104e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 20V, Negative-QTOF	splash10-0ap0-0100009000-f93d81cb0c190766059d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 40V, Negative-QTOF	splash10-0a4i-2300129000-ee7f5cb98f025fb405f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 10V, Positive-QTOF	splash10-014i-0000019000-659bec9e7576e0ddf872	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 20V, Positive-QTOF	splash10-014u-3100097000-31d210865e5f63a66026	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 3 40V, Positive-QTOF	splash10-0560-1714794000-1fb418733eebe8b8abc3	2021-09-22	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

FDB010736

KNApSAcK ID

Not Available

Chemspider ID

65981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73226

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. Acid Green 3 (HMDB0032768)

MOL for HMDB0032768 (C.I. Acid Green 3)

3D MOL for HMDB0032768 (C.I. Acid Green 3)

3D SDF for HMDB0032768 (C.I. Acid Green 3)

3D-SDF for HMDB0032768 (C.I. Acid Green 3)

PDB for HMDB0032768 (C.I. Acid Green 3)

3D PDB for HMDB0032768 (C.I. Acid Green 3)

SMILES for HMDB0032768 (C.I. Acid Green 3)

INCHI for HMDB0032768 (C.I. Acid Green 3)

Structure for HMDB0032768 (C.I. Acid Green 3)

3D Structure for HMDB0032768 (C.I. Acid Green 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra