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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:56 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033383

Secondary Accession Numbers

HMDB33383

Metabolite Identification

Common Name

C.I. Food Red 1

Description

C.I. Food Red 1 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 Red 1.

Structure

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


  Mrv0541 05061307052D          

 29 31  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END

HMDB0033383
     RDKit          3D
C.I. Food Red 1
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.6706   -2.8298    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.6635    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.8798    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8217   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -1.0652   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.4728    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.7891    0.0182 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5664    1.6069    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    1.7444   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.2532    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.7178    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.3577    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.1397    0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1686   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.0629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.9696   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.8070   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -2.0944   -0.6477 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5658   -2.5278    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -3.2795   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -1.6634   -1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.4324    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.6280    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.8584    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    2.8950    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.7102    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.4646    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.2875    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.3382    0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.5195    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.3436   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -3.5537    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -2.8837   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -0.7113    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -2.1683   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -0.5340   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    3.9854   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    1.7492    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.9263   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -2.4345   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -0.1809    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157    1.9627    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    3.8601    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.5245    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.1803    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 12  2  1  0
 28 15  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 29 45  1  0
M  END


  Mrv0541 05061307052D          

 29 31  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033383

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <INCHI_KEY>
DZCOAQKTFAIFRV-FMQUCBEESA-N

> <FORMULA>
C18H16N2O7S2

> <MOLECULAR_WEIGHT>
436.459

> <EXACT_MASS>
436.039892256

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37013312590847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.5008539874290738

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.233894905844731

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.10930498742149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.02696156849086384

> <JCHEM_POLAR_SURFACE_AREA>
153.69

> <JCHEM_REFRACTIVITY>
110.13549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033383
     RDKit          3D
C.I. Food Red 1
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.6706   -2.8298    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.6635    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.8798    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8217   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -1.0652   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.4728    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.7891    0.0182 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5664    1.6069    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    1.7444   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.2532    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.7178    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.3577    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.1397    0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1686   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.0629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.9696   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.8070   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -2.0944   -0.6477 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5658   -2.5278    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -3.2795   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -1.6634   -1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.4324    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.6280    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.8584    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    2.8950    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.7102    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.4646    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.2875    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.3382    0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.5195    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.3436   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -3.5537    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -2.8837   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -0.7113    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -2.1683   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -0.5340   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    3.9854   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    1.7492    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.9263   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -2.4345   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -0.1809    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157    1.9627    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    3.8601    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.5245    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.1803    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 12  2  1  0
 28 15  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 29 45  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       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.107   7.494   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.567   4.826   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.795   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.875   0.000   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      13.337   6.160   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   13                                                       
CONECT    7   10   11                                                       
CONECT    8   14   16                                                       
CONECT    9   15   17                                                       
CONECT   10    1    7   14                                                  
CONECT   11    2    7   16                                                  
CONECT   12    5   13   17                                                  
CONECT   13    6   12   18                                                  
CONECT   14    8   10   19                                                  
CONECT   15    9   18   20                                                  
CONECT   16    8   11   28                                                  
CONECT   17    9   12   29                                                  
CONECT   18   13   15   21                                                  
CONECT   19   14   20                                                       
CONECT   20   15   19                                                       
CONECT   21   18                                                            
CONECT   22   28                                                            
CONECT   23   28                                                            
CONECT   24   28                                                            
CONECT   25   29                                                            
CONECT   26   29                                                            
CONECT   27   29                                                            
CONECT   28   16   22   23   24                                             
CONECT   29   17   25   26   27                                             
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0033383
HETATM    1  C1  UNL     1       1.671  -2.830   0.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.582  -1.664   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.926  -1.880   0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.823  -0.822  -0.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.290  -1.065  -0.168  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.352   0.473   0.079  1.00  0.00           C  
HETATM    7  S1  UNL     1       5.519   1.789   0.018  1.00  0.00           S  
HETATM    8  O1  UNL     1       6.566   1.607   1.053  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.184   1.744  -1.326  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.728   3.253   0.152  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.002   0.718   0.218  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.139  -0.358   0.259  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.750  -0.140   0.401  1.00  0.00           N  
HETATM   14  N2  UNL     1      -0.077  -0.169  -0.556  1.00  0.00           N  
HETATM   15  C9  UNL     1      -1.470   0.063  -0.328  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.376  -0.970  -0.561  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.731  -0.807  -0.359  1.00  0.00           C  
HETATM   18  S2  UNL     1      -4.880  -2.094  -0.648  1.00  0.00           S  
HETATM   19  O4  UNL     1      -5.566  -2.528   0.615  1.00  0.00           O  
HETATM   20  O5  UNL     1      -4.109  -3.279  -1.158  1.00  0.00           O  
HETATM   21  O6  UNL     1      -6.008  -1.663  -1.812  1.00  0.00           O  
HETATM   22  C12 UNL     1      -4.155   0.432   0.087  1.00  0.00           C  
HETATM   23  C13 UNL     1      -5.505   0.628   0.299  1.00  0.00           C  
HETATM   24  C14 UNL     1      -5.944   1.858   0.744  1.00  0.00           C  
HETATM   25  C15 UNL     1      -5.060   2.895   0.981  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.708   2.710   0.772  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.262   1.465   0.321  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.908   1.287   0.115  1.00  0.00           C  
HETATM   29  O7  UNL     1      -1.029   2.338   0.357  1.00  0.00           O  
HETATM   30  H1  UNL     1       0.648  -2.520   0.513  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.600  -3.344  -0.777  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.012  -3.554   0.972  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.330  -2.884  -0.051  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.848  -0.711   0.741  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.442  -2.168  -0.289  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.639  -0.534  -1.067  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.211   3.985  -0.323  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.684   1.749   0.289  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.038  -1.926  -0.907  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.407  -2.435  -2.247  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.184  -0.181   0.113  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.016   1.963   0.896  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.435   3.860   1.333  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.028   3.525   0.960  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.050   2.180   0.198  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   12
CONECT    3    4   33
CONECT    4    5    6    6
CONECT    5   34   35   36
CONECT    6    7   11
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   16   28
CONECT   16   17   39
CONECT   17   18   22   22
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   40
CONECT   22   23   27
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26   43
CONECT   26   27   44
CONECT   27   28   28
CONECT   28   29
CONECT   29   45
END

HMDB0033383
     RDKit          3D
C.I. Food Red 1
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.6706   -2.8298    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.6635    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.8798    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8217   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -1.0652   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.4728    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.7891    0.0182 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5664    1.6069    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    1.7444   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.2532    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.7178    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.3577    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.1397    0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1686   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.0629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.9696   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.8070   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -2.0944   -0.6477 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5658   -2.5278    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -3.2795   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -1.6634   -1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.4324    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.6280    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.8584    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    2.8950    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    2.7102    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.4646    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.2875    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.3382    0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.5195    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.3436   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -3.5537    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -2.8837   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -0.7113    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -2.1683   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -0.5340   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    3.9854   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    1.7492    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.9263   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -2.4345   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -0.1809    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157    1.9627    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    3.8601    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.5245    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.1803    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 12  2  1  0
 28 15  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 29 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(2,4-Dimethyl-5-sulfophenyl)azo]-4-hydroxy-1-naphthalenesulfonic acid, 9ci	HMDB
C.I. 14700	HMDB
FD And C red no. 4	HMDB
Ponceau red SX	HMDB
Ponceau SX	HMDB
3-[(e)-2-(2,4-Dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate	Generator
3-[(e)-2-(2,4-Dimethyl-5-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulphonate	Generator
3-[(e)-2-(2,4-Dimethyl-5-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulphonic acid	Generator

Chemical Formula

C₁₈H₁₆N₂O₇S₂

Average Molecular Weight

436.459

Monoisotopic Molecular Weight

436.039892256

IUPAC Name

3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

Traditional Name

3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

CAS Registry Number

4548-53-2

SMILES

CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

InChI Key

DZCOAQKTFAIFRV-FMQUCBEESA-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
P-methylbenzenesulfonate
1-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Xylene
M-xylene
Monocyclic benzene moiety
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033383)
Cytoplasm (HMDB: HMDB0033383)

Source

Exogenous

Food

Food (HMDB: HMDB0033383)

Not Available

Nutrient (HMDB: HMDB0033383)

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0033383)

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	1580 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.772 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	0.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	-0.027	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.14 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.079	30932474
DeepCCS	[M-H]-	189.683	30932474
DeepCCS	[M-2H]-	222.566	30932474
DeepCCS	[M+Na]+	197.991	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Red 1	CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	5973.5	Standard polar	33892256
C.I. Food Red 1	CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	2673.9	Standard non polar	33892256
C.I. Food Red 1	CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	4006.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Red 1,1TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C	3972.3	Semi standard non polar	33892256
C.I. Food Red 1,1TMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O	3826.2	Semi standard non polar	33892256
C.I. Food Red 1,1TMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O	3811.9	Semi standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C	3782.6	Semi standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C	3763.4	Standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C	3795.4	Semi standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C	3798.2	Standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O	3622.0	Semi standard non polar	33892256
C.I. Food Red 1,2TMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O	3766.5	Standard non polar	33892256
C.I. Food Red 1,3TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C	3665.1	Semi standard non polar	33892256
C.I. Food Red 1,3TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C	3883.6	Standard non polar	33892256
C.I. Food Red 1,1TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4238.5	Semi standard non polar	33892256
C.I. Food Red 1,1TBDMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O	4083.5	Semi standard non polar	33892256
C.I. Food Red 1,1TBDMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O	4073.4	Semi standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4264.3	Semi standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4265.5	Standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4271.7	Semi standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #2	CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4314.5	Standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O	4122.8	Semi standard non polar	33892256
C.I. Food Red 1,2TBDMS,isomer #3	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O	4317.9	Standard non polar	33892256
C.I. Food Red 1,3TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4328.6	Semi standard non polar	33892256
C.I. Food Red 1,3TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C	4676.1	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 Red 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-1000-1965100000-6ea7b90ee67a8ec64c51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (1 TMS) - 70eV, Positive	splash10-01dm-5972700000-271d5985f631b7b2d71e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 Red 1 10V, Positive-QTOF	splash10-000i-0021900000-2782adde4275eb5124f6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Positive-QTOF	splash10-0a4r-0359600000-c35ff57eb1c359c0b056	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Positive-QTOF	splash10-0fb9-3493000000-1a9d9c571a9edf9f6077	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Negative-QTOF	splash10-000i-0221900000-0265e02697854cc3b339	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Negative-QTOF	splash10-052s-2935500000-26df43782db20d873162	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Negative-QTOF	splash10-067s-2930000000-60d2a0b4ed8f5b68920a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Negative-QTOF	splash10-000i-0000900000-f47089757c504da393f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Negative-QTOF	splash10-0019-2001900000-fb140f37a690b0d1461b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Negative-QTOF	splash10-001i-9272100000-cacfc6b7a7a445b00793	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Positive-QTOF	splash10-000i-0000900000-1a904ebffdf2511447a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Positive-QTOF	splash10-052r-0139500000-871b63c442046af4b87b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Positive-QTOF	splash10-00di-2392000000-aee2dde4034c063ac0aa	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011413

KNApSAcK ID

Not Available

Chemspider ID

11606096

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

rw1300041

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 Red 1 (HMDB0033383)

MOL for HMDB0033383 (C.I. Food Red 1)

3D MOL for HMDB0033383 (C.I. Food Red 1)

3D SDF for HMDB0033383 (C.I. Food Red 1)

3D-SDF for HMDB0033383 (C.I. Food Red 1)

PDB for HMDB0033383 (C.I. Food Red 1)

3D PDB for HMDB0033383 (C.I. Food Red 1)

SMILES for HMDB0033383 (C.I. Food Red 1)

INCHI for HMDB0033383 (C.I. Food Red 1)

Structure for HMDB0033383 (C.I. Food Red 1)

3D Structure for HMDB0033383 (C.I. Food Red 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra