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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:50 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037512

Secondary Accession Numbers

HMDB37512

Metabolite Identification

Common Name

C.I. Food Brown 3

Description

C.I. Food Brown 3 belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on C.I. Food Brown 3.

Structure

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


  Mrv0541 05061309492D          

 42 46  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 24  1  0  0  0  0
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 42 39  2  0  0  0  0
 42 40  2  0  0  0  0
M  END

HMDB0037512
     RDKit          3D
C.I. Food Brown 3
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M  END


  Mrv0541 05061309492D          

 42 46  0  0  0  0            999 V2000
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 26 25  2  0  0  0  0
 27 22  2  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31 25  1  0  0  0  0
 31 29  2  0  0  0  0
 32 14  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 41 23  1  0  0  0  0
 41 35  1  0  0  0  0
 41 36  2  0  0  0  0
 41 37  2  0  0  0  0
 42 24  1  0  0  0  0
 42 38  1  0  0  0  0
 42 39  2  0  0  0  0
 42 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037512

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+

> <INCHI_KEY>
ZMJZWRQKSFYRJU-FUEWEDNTSA-N

> <FORMULA>
C27H20N4O9S2

> <MOLECULAR_WEIGHT>
608.599

> <EXACT_MASS>
608.067169638

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11013356940913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.5639681986265983

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.7473658028361427

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5197005088116526

> <JCHEM_PKA_STRONGEST_BASIC>
-0.857178183304986

> <JCHEM_POLAR_SURFACE_AREA>
218.86999999999998

> <JCHEM_REFRACTIVITY>
159.61910000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037512
     RDKit          3D
C.I. Food Brown 3
 62 66  0  0  0  0  0  0  0  0999 V2000
    9.5850    1.6589    1.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    2.1793    1.8492 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.4647    1.8376    3.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067    3.8676    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    1.5737    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    2.3905    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.8371    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.4768    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.1269   -0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    0.0069   -0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.6520   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.4395   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -2.0786   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.9264   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -2.9082   -3.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.9436   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.5922   -2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.1551   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.0166   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.5452   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.4019   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891   -1.4331    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676   -1.2249    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665    0.0605    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735    0.3598    1.2995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9205    1.2333    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325   -0.9528    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9432    1.1111    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    1.1079    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786    2.3966    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    3.4832   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    3.2601   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    1.9712   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.8767   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.5294   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.2426    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -0.3410    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.7130    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.5430    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -1.9942    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.6262    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    0.2120    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    4.0461    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    3.4589    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    2.5124   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.5606   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.9525   -3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -2.4265   -4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -3.3899   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -2.4785   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -2.4281    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071   -2.0153    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2174    0.4180   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745    2.6130    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    4.4920   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    4.0823   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.8011   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.3635    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.1126    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -3.6055    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377   -2.6111    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806   -0.2063    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 18 35  2  0
 35 36  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  5  1  0
 35 11  1  0
 42 37  1  0
 34 21  1  0
 34 29  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
 38 59  1  0
 39 60  1  0
 40 61  1  0
 41 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.231 -11.344   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.771  -8.676   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.875   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.795   6.160   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      -4.001 -10.010   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0       5.335   6.160   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   16                                                       
CONECT    6    2   17                                                       
CONECT    7    3   18                                                       
CONECT    8    4   19                                                       
CONECT    9   11   20                                                       
CONECT   10   12   21                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13   15   22                                                       
CONECT   14   15   32                                                       
CONECT   15   13   14   26                                                  
CONECT   16    5   18   20                                                  
CONECT   17    6   19   21                                                  
CONECT   18    7   16   23                                                  
CONECT   19    8   17   24                                                  
CONECT   20    9   16   28                                                  
CONECT   21   10   17   29                                                  
CONECT   22   13   27   30                                                  
CONECT   23   11   18   41                                                  
CONECT   24   12   19   42                                                  
CONECT   25   26   27   31                                                  
CONECT   26   15   25   33                                                  
CONECT   27   22   25   34                                                  
CONECT   28   20   30                                                       
CONECT   29   21   31                                                       
CONECT   30   22   28                                                       
CONECT   31   25   29                                                       
CONECT   32   14                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   41                                                            
CONECT   36   41                                                            
CONECT   37   41                                                            
CONECT   38   42                                                            
CONECT   39   42                                                            
CONECT   40   42                                                            
CONECT   41   23   35   36   37                                             
CONECT   42   24   38   39   40                                             
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037512
HETATM    1  O1  UNL     1       9.585   1.659   1.098  1.00  0.00           O  
HETATM    2  S1  UNL     1       8.402   2.179   1.849  1.00  0.00           S  
HETATM    3  O2  UNL     1       8.465   1.838   3.318  1.00  0.00           O  
HETATM    4  O3  UNL     1       8.407   3.868   1.717  1.00  0.00           O  
HETATM    5  C1  UNL     1       6.920   1.574   1.142  1.00  0.00           C  
HETATM    6  C2  UNL     1       5.964   2.391   0.589  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.825   1.837   0.051  1.00  0.00           C  
HETATM    8  C4  UNL     1       4.589   0.477   0.040  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.437  -0.127  -0.499  1.00  0.00           N  
HETATM   10  N2  UNL     1       2.270   0.007  -0.077  1.00  0.00           N  
HETATM   11  C5  UNL     1       1.172  -0.652  -0.699  1.00  0.00           C  
HETATM   12  C6  UNL     1       1.316  -1.440  -1.824  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.262  -2.079  -2.430  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.425  -2.926  -3.642  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.782  -2.908  -3.972  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.007  -1.944  -1.911  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.073  -2.592  -2.527  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.203  -1.155  -0.772  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.515  -1.017  -0.238  1.00  0.00           N  
HETATM   20  N4  UNL     1      -3.496  -0.545  -0.838  1.00  0.00           N  
HETATM   21  C11 UNL     1      -4.799  -0.402  -0.323  1.00  0.00           C  
HETATM   22  C12 UNL     1      -5.589  -1.433   0.098  1.00  0.00           C  
HETATM   23  C13 UNL     1      -6.868  -1.225   0.597  1.00  0.00           C  
HETATM   24  C14 UNL     1      -7.367   0.061   0.675  1.00  0.00           C  
HETATM   25  S2  UNL     1      -8.973   0.360   1.299  1.00  0.00           S  
HETATM   26  O6  UNL     1      -8.920   1.233   2.524  1.00  0.00           O  
HETATM   27  O7  UNL     1      -9.633  -0.953   1.645  1.00  0.00           O  
HETATM   28  O8  UNL     1      -9.943   1.111   0.152  1.00  0.00           O  
HETATM   29  C15 UNL     1      -6.591   1.108   0.259  1.00  0.00           C  
HETATM   30  C16 UNL     1      -7.079   2.397   0.332  1.00  0.00           C  
HETATM   31  C17 UNL     1      -6.323   3.483  -0.080  1.00  0.00           C  
HETATM   32  C18 UNL     1      -5.051   3.260  -0.575  1.00  0.00           C  
HETATM   33  C19 UNL     1      -4.592   1.971  -0.637  1.00  0.00           C  
HETATM   34  C20 UNL     1      -5.321   0.877  -0.235  1.00  0.00           C  
HETATM   35  C21 UNL     1      -0.107  -0.529  -0.196  1.00  0.00           C  
HETATM   36  O9  UNL     1      -0.364   0.243   0.937  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.550  -0.341   0.596  1.00  0.00           C  
HETATM   38  C23 UNL     1       5.393  -1.713   0.626  1.00  0.00           C  
HETATM   39  C24 UNL     1       6.335  -2.543   1.173  1.00  0.00           C  
HETATM   40  C25 UNL     1       7.463  -1.994   1.704  1.00  0.00           C  
HETATM   41  C26 UNL     1       7.664  -0.626   1.698  1.00  0.00           C  
HETATM   42  C27 UNL     1       6.712   0.212   1.144  1.00  0.00           C  
HETATM   43  H1  UNL     1       8.581   4.046   0.746  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.165   3.459   0.605  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.095   2.512  -0.375  1.00  0.00           H  
HETATM   46  H4  UNL     1       2.303  -1.561  -2.249  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.054  -3.952  -3.460  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.131  -2.426  -4.467  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.335  -3.390  -3.329  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.994  -2.479  -2.129  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.229  -2.428   0.048  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.507  -2.015   0.934  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.217   0.418  -0.523  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.075   2.613   0.716  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.691   4.492  -0.028  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.425   4.082  -0.909  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.579   1.801  -1.032  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.260   0.364   1.338  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.481  -2.113   0.192  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.150  -3.606   1.164  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.238  -2.611   2.149  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.581  -0.206   2.131  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   43
CONECT    5    6    6   42
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   37
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   12   35
CONECT   12   13   46
CONECT   13   14   16   16
CONECT   14   15   47   48
CONECT   15   49
CONECT   16   17   18
CONECT   17   50
CONECT   18   19   35   35
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   22   34
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   29
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   53
CONECT   29   30   30   34
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   33   56
CONECT   33   34   34   57
CONECT   35   36
CONECT   36   58
CONECT   37   38   38   42
CONECT   38   39   59
CONECT   39   40   40   60
CONECT   40   41   61
CONECT   41   42   42   62
END

HMDB0037512
     RDKit          3D
C.I. Food Brown 3
 62 66  0  0  0  0  0  0  0  0999 V2000
    9.5850    1.6589    1.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    2.1793    1.8492 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.4647    1.8376    3.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067    3.8676    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    1.5737    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    2.3905    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.8371    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.4768    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.1269   -0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    0.0069   -0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.6520   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.4395   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -2.0786   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.9264   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -2.9082   -3.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.9436   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.5922   -2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.1551   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.0166   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.5452   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.4019   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891   -1.4331    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676   -1.2249    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665    0.0605    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735    0.3598    1.2995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9205    1.2333    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325   -0.9528    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9432    1.1111    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    1.1079    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786    2.3966    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    3.4832   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    3.2601   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    1.9712   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.8767   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.5294   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.2426    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -0.3410    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.7130    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.5430    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -1.9942    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.6262    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    0.2120    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    4.0461    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    3.4589    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    2.5124   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.5606   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.9525   -3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -2.4265   -4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -3.3899   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -2.4785   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -2.4281    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071   -2.0153    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2174    0.4180   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745    2.6130    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    4.4920   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    4.0823   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.8011   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.3635    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.1126    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -3.6055    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377   -2.6111    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806   -0.2063    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 18 35  2  0
 35 36  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  5  1  0
 35 11  1  0
 42 37  1  0
 34 21  1  0
 34 29  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
 38 59  1  0
 39 60  1  0
 40 61  1  0
 41 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e155	ChEMBL, HMDB
4,4'-[[2,4-Dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bis-1-naphthalenesulfonic acid, 9ci	HMDB
Brown HT	HMDB
C.I. 20285	HMDB
Chocolate brown HT	HMDB
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonate	Generator
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulphonate	Generator
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulphonic acid	Generator

Chemical Formula

C₂₇H₂₀N₄O₉S₂

Average Molecular Weight

608.599

Monoisotopic Molecular Weight

608.067169638

IUPAC Name

4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

Traditional Name

4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid

CAS Registry Number

4553-89-3

SMILES

OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O

InChI Identifier

InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+

InChI Key

ZMJZWRQKSFYRJU-FUEWEDNTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzyl alcohol
Resorcinol
Phenol
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037512)
Cytoplasm (HMDB: HMDB0037512)

Source

Exogenous

Food

Food (HMDB: HMDB0037512)

Not Available

Nutrient (HMDB: HMDB0037512)

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	0.0026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.383 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.56	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	218.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.62 m³·mol⁻¹	ChemAxon
Polarizability	60.11 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-2H]-	245.091	30932474
DeepCCS	[M+Na]+	219.738	30932474
AllCCS	[M+H]+	230.5	32859911
AllCCS	[M+H-H2O]+	229.3	32859911
AllCCS	[M+NH4]+	231.5	32859911
AllCCS	[M+Na]+	231.8	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	202.0	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Brown 3	OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O	7864.5	Standard polar	33892256
C.I. Food Brown 3	OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O	4075.0	Standard non polar	33892256
C.I. Food Brown 3	OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O	6013.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Brown 3,1TMS,isomer #1	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5883.3	Semi standard non polar	33892256
C.I. Food Brown 3,1TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5785.4	Semi standard non polar	33892256
C.I. Food Brown 3,1TMS,isomer #3	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5768.3	Semi standard non polar	33892256
C.I. Food Brown 3,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5729.3	Semi standard non polar	33892256
C.I. Food Brown 3,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C(CO)=CC(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5730.8	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #1	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5685.5	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5453.3	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C	5663.0	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #3	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5554.2	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #4	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	5554.4	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #5	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5624.0	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #6	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5545.6	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #7	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5546.3	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #8	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5523.4	Semi standard non polar	33892256
C.I. Food Brown 3,2TMS,isomer #9	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5522.6	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C	5586.2	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #10	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5338.0	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #2	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5431.5	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #3	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	5432.4	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #4	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C	5393.8	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #5	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O[Si](C)(C)C	5393.3	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #6	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	5346.7	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #7	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5418.6	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #8	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5419.3	Semi standard non polar	33892256
C.I. Food Brown 3,3TMS,isomer #9	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5365.4	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C	5370.9	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C	5137.2	Standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O[Si](C)(C)C	5371.0	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O[Si](C)(C)C	5137.1	Standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	5291.5	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O[Si](C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	5206.1	Standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #4	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O[Si](C)(C)C	5274.5	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #4	C[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O[Si](C)(C)C	5191.7	Standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #5	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5320.7	Semi standard non polar	33892256
C.I. Food Brown 3,4TMS,isomer #5	C[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	5173.2	Standard non polar	33892256
C.I. Food Brown 3,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	6057.0	Semi standard non polar	33892256
C.I. Food Brown 3,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	6002.1	Semi standard non polar	33892256
C.I. Food Brown 3,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	6010.8	Semi standard non polar	33892256
C.I. Food Brown 3,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5952.0	Semi standard non polar	33892256
C.I. Food Brown 3,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C(CO)=CC(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5953.8	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O[Si](C)(C)C(C)(C)C)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	6049.9	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C2O)C2=CC=CC=C12	5862.0	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O[Si](C)(C)C(C)(C)C	6042.2	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5949.6	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C(O)C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1O	5950.6	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	6019.6	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5950.4	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C=C(CO)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5951.4	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5939.3	Semi standard non polar	33892256
C.I. Food Brown 3,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(CO)C=C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5939.3	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. Food Brown 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0327090000-6ebe5b56beab6f519f37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4090854000-8c8aaf02bec43268e4c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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. Food Brown 3 10V, Negative-QTOF	splash10-00e9-1095033000-c76eb70dcab3326c90a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 20V, Negative-QTOF	splash10-05d0-3166192000-7d1f89e159f81b92ef5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 40V, Negative-QTOF	splash10-0080-2290000000-bb01eab7dcde0aadd88a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 10V, Negative-QTOF	splash10-0a4i-0000039000-9be6804dd245c096b901	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 20V, Negative-QTOF	splash10-06ui-3011092000-26409f6d3c53c7bb7080	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 40V, Negative-QTOF	splash10-001i-9154161000-90d5082b2be904075b37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 10V, Positive-QTOF	splash10-052f-0023093000-24a8bc9b78c2473ad389	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 20V, Positive-QTOF	splash10-06tf-0125090000-0f01faefecb7ef2f471d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 40V, Positive-QTOF	splash10-0595-1467950000-8beda817ab9fa6547a9e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 10V, Positive-QTOF	splash10-0a4i-0000029000-b2e8aa0f8ab8a9d5563b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 20V, Positive-QTOF	splash10-06y6-0053093000-ff055a749cbe2e37ea3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Brown 3 40V, Positive-QTOF	splash10-0ab9-0956340000-8064a55639f3288ba3e9	2021-09-24	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

FDB016590

KNApSAcK ID

Not Available

Chemspider ID

20153209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1607091

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. Food Brown 3 (HMDB0037512)

MOL for HMDB0037512 (C.I. Food Brown 3)

3D MOL for HMDB0037512 (C.I. Food Brown 3)

3D SDF for HMDB0037512 (C.I. Food Brown 3)

3D-SDF for HMDB0037512 (C.I. Food Brown 3)

PDB for HMDB0037512 (C.I. Food Brown 3)

3D PDB for HMDB0037512 (C.I. Food Brown 3)

SMILES for HMDB0037512 (C.I. Food Brown 3)

INCHI for HMDB0037512 (C.I. Food Brown 3)

Structure for HMDB0037512 (C.I. Food Brown 3)

3D Structure for HMDB0037512 (C.I. Food Brown 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra