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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:30 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033392

Secondary Accession Numbers

HMDB33392

Metabolite Identification

Common Name

C.I. Acid Red 13

Description

C.I. Acid Red 13 belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. Based on a literature review very few articles have been published on C.I. Acid Red 13.

Structure

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


  Mrv0541 05061307062D          

 31 34  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0033392
     RDKit          3D
C.I. Acid Red 13
 45 48  0  0  0  0  0  0  0  0999 V2000
    7.0995    1.6920   -1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    2.2161   -0.3968 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7081    3.5816   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    2.2511    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.0868   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.5397    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.7040    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.6361   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.5076    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.0692    0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.0071   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.5719    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.9675    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.5574    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.2345    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    0.7716    1.7683 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.2195    0.1611    3.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    2.2574    1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251    0.2340    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.6225   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4143   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.8286   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.4124   -2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.6176   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.2237   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.8353   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -3.7367   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -3.2763   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.3964   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0641   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.2388   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034    2.7196    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    2.5772    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0353    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.5933    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.8694    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -0.6233    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7105   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    2.4618   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.7426   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.2852   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -4.6902   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -4.3282   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -2.8016   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.6110   -0.9717 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  5  1  0
 30  8  1  0
 25 12  1  0
 25 20  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  1  0
 31 45  1  0
M  END


  Mrv0541 05061307062D          

 31 34  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033392

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

> <INCHI_KEY>
NLWPUNWFCUWCEU-QURGRASLSA-N

> <FORMULA>
C20H14N2O7S2

> <MOLECULAR_WEIGHT>
458.464

> <EXACT_MASS>
458.024242192

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53134516340922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.45914511467970265

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.220506005499561

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9542481983670035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9277800564537472

> <JCHEM_POLAR_SURFACE_AREA>
153.69

> <JCHEM_REFRACTIVITY>
116.50329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033392
     RDKit          3D
C.I. Acid Red 13
 45 48  0  0  0  0  0  0  0  0999 V2000
    7.0995    1.6920   -1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    2.2161   -0.3968 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7081    3.5816   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    2.2511    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.0868   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.5397    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.7040    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.6361   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.5076    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.0692    0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.0071   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.5719    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.9675    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.5574    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.2345    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    0.7716    1.7683 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.2195    0.1611    3.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    2.2574    1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251    0.2340    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.6225   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4143   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.8286   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.4124   -2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.6176   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.2237   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.8353   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -3.7367   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -3.2763   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.3964   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0641   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.2388   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034    2.7196    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    2.5772    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0353    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.5933    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.8694    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -0.6233    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7105   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    2.4618   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.7426   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.2852   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -4.6902   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -4.3282   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -2.8016   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.6110   -0.9717 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  5  1  0
 30  8  1  0
 25 12  1  0
 25 20  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  1  0
 31 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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672 -15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.108 -13.296   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.568 -15.964   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.209  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.129  -3.080   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      17.338 -14.630   0.000  0.00  0.00           S+0
HETATM   31  S   UNK     0      10.669  -3.080   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    9   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   10   17                                                       
CONECT    9    5   18                                                       
CONECT   10    8   19                                                       
CONECT   11   12   13                                                       
CONECT   12    5   11   14                                                  
CONECT   13    6   11   30                                                  
CONECT   14    7   12   20                                                  
CONECT   15    3   16   17                                                  
CONECT   16    4   15   19                                                  
CONECT   17    8   15   21                                                  
CONECT   18    9   20   23                                                  
CONECT   19   10   16   31                                                  
CONECT   20   14   18   22                                                  
CONECT   21   17   22                                                       
CONECT   22   20   21                                                       
CONECT   23   18                                                            
CONECT   24   30                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   13   24   25   26                                             
CONECT   31   19   27   28   29                                             
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033392
HETATM    1  O1  UNL     1       7.100   1.692  -1.475  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.174   2.216  -0.397  1.00  0.00           S  
HETATM    3  O2  UNL     1       5.708   3.582  -0.750  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.045   2.251   1.044  1.00  0.00           O  
HETATM    5  C1  UNL     1       4.849   1.087  -0.265  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.624   1.540   0.196  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.526   0.704   0.328  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.671  -0.636  -0.019  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.602  -1.508   0.096  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.321  -1.069   0.571  1.00  0.00           N  
HETATM   11  N2  UNL     1      -0.689  -1.007  -0.218  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.967  -0.572   0.247  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.375  -0.967   1.502  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.598  -0.557   1.959  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.425   0.235   1.202  1.00  0.00           C  
HETATM   16  S2  UNL     1      -5.996   0.772   1.768  1.00  0.00           S  
HETATM   17  O4  UNL     1      -6.219   0.161   3.122  1.00  0.00           O  
HETATM   18  O5  UNL     1      -5.997   2.257   1.909  1.00  0.00           O  
HETATM   19  O6  UNL     1      -7.225   0.234   0.758  1.00  0.00           O  
HETATM   20  C10 UNL     1      -3.987   0.622  -0.069  1.00  0.00           C  
HETATM   21  C11 UNL     1      -4.782   1.414  -0.861  1.00  0.00           C  
HETATM   22  C12 UNL     1      -4.407   1.829  -2.119  1.00  0.00           C  
HETATM   23  C13 UNL     1      -3.176   1.412  -2.572  1.00  0.00           C  
HETATM   24  C14 UNL     1      -2.334   0.618  -1.825  1.00  0.00           C  
HETATM   25  C15 UNL     1      -2.757   0.224  -0.557  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.750  -2.835  -0.249  1.00  0.00           C  
HETATM   27  O7  UNL     1       0.676  -3.737  -0.139  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.964  -3.276  -0.704  1.00  0.00           C  
HETATM   29  C18 UNL     1       4.026  -2.396  -0.815  1.00  0.00           C  
HETATM   30  C19 UNL     1       3.894  -1.064  -0.474  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.993  -0.239  -0.608  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.903   2.720   0.842  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.535   2.577   0.458  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.576   1.035   0.681  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.766  -1.593   2.148  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.915  -0.869   2.943  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.027  -0.623   0.340  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.739   1.711  -0.451  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.064   2.462  -2.729  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.883   1.743  -3.569  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.367   0.285  -2.170  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.791  -4.690  -0.389  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.056  -4.328  -0.970  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.970  -2.802  -1.184  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.945  -0.611  -0.972  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   32
CONECT    5    6    6   31
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   30
CONECT    9   10   26   26
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   37
CONECT   20   21   21   25
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   23   24   40
CONECT   24   25   25   41
CONECT   26   27   28
CONECT   27   42
CONECT   28   29   29   43
CONECT   29   30   44
CONECT   30   31   31
CONECT   31   45
END

HMDB0033392
     RDKit          3D
C.I. Acid Red 13
 45 48  0  0  0  0  0  0  0  0999 V2000
    7.0995    1.6920   -1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    2.2161   -0.3968 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7081    3.5816   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    2.2511    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.0868   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.5397    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.7040    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.6361   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.5076    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.0692    0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.0071   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.5719    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.9675    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.5574    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.2345    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    0.7716    1.7683 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.2195    0.1611    3.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    2.2574    1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251    0.2340    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.6225   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4143   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.8286   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.4124   -2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.6176   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.2237   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.8353   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -3.7367   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -3.2763   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.3964   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0641   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.2388   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034    2.7196    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    2.5772    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.0353    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.5933    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.8694    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -0.6233    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7105   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    2.4618   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.7426   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.2852   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -4.6902   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -4.3282   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -2.8016   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.6110   -0.9717 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  5  1  0
 30  8  1  0
 25 12  1  0
 25 20  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  1  0
 31 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C.I. 16045	HMDB
C.I. acid red 13, 8ci	HMDB
C.I. FOOD red 4	HMDB
Fast red e	HMDB
6-Hydroxy-5-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂O₇S₂

Average Molecular Weight

458.464

Monoisotopic Molecular Weight

458.024242192

IUPAC Name

6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

Traditional Name

6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

CAS Registry Number

25317-26-4

SMILES

OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

InChI Key

NLWPUNWFCUWCEU-QURGRASLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
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
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0033392)
Cytoplasm (HMDB: HMDB0033392)

Source

Exogenous

Exogenous (HMDB: HMDB0033392)

Food

Food (HMDB: HMDB0033392)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033392)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-0.93	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	116.5 m³·mol⁻¹	ChemAxon
Polarizability	44.53 Å³	ChemAxon
Number of Rings	4	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-2H]-	224.158	30932474
DeepCCS	[M+Na]+	199.584	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.8	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Red 13	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O	6501.0	Standard polar	33892256
C.I. Acid Red 13	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O	2957.1	Standard non polar	33892256
C.I. Acid Red 13	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O	4496.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Red 13,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4376.0	Semi standard non polar	33892256
C.I. Acid Red 13,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12	4302.9	Semi standard non polar	33892256
C.I. Acid Red 13,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	4259.5	Semi standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4195.6	Semi standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	3962.6	Standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4230.8	Semi standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	3984.9	Standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4086.3	Semi standard non polar	33892256
C.I. Acid Red 13,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	3957.6	Standard non polar	33892256
C.I. Acid Red 13,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4095.7	Semi standard non polar	33892256
C.I. Acid Red 13,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4068.7	Standard non polar	33892256
C.I. Acid Red 13,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4609.4	Semi standard non polar	33892256
C.I. Acid Red 13,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12	4545.5	Semi standard non polar	33892256
C.I. Acid Red 13,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	4508.2	Semi standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4647.7	Semi standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4433.8	Standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4672.1	Semi standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4449.7	Standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4570.7	Semi standard non polar	33892256
C.I. Acid Red 13,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4453.4	Standard non polar	33892256
C.I. Acid Red 13,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4748.8	Semi standard non polar	33892256
C.I. Acid Red 13,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4800.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-0395400000-90a82b350809d9850ddb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3292610000-65fc44d39ce0d1cfbb61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Red 13 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. Acid Red 13 10V, Positive-QTOF	splash10-0a4l-0021900000-f4e5ce940929b069f043	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Positive-QTOF	splash10-004i-0779500000-915772cb052b4aa57efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Positive-QTOF	splash10-0002-0592000000-c523a7c24938aa792bf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Negative-QTOF	splash10-0a4i-0041900000-efd36331a9558cf96f40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Negative-QTOF	splash10-0aei-2195800000-f0f5815a9bce162afd5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Negative-QTOF	splash10-05gu-3980000000-b95b87b46f1405c830f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Negative-QTOF	splash10-0a4i-0000900000-6766223d427c9ccfa9f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Negative-QTOF	splash10-053r-9002800000-8ae81eaabb0a23de437d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Negative-QTOF	splash10-0f8a-6943000000-a457b7849358acff2260	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Positive-QTOF	splash10-0adi-0053900000-c249a89afd8e6dfd9585	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Positive-QTOF	splash10-000i-0091100000-6ae35cb441d5960fd5f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Positive-QTOF	splash10-0a4i-0950000000-65889abd316f383ae065	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011425

KNApSAcK ID

Not Available

Chemspider ID

30776997

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

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for C.I. Acid Red 13 (HMDB0033392)

MOL for HMDB0033392 (C.I. Acid Red 13)

3D MOL for HMDB0033392 (C.I. Acid Red 13)

3D SDF for HMDB0033392 (C.I. Acid Red 13)

3D-SDF for HMDB0033392 (C.I. Acid Red 13)

PDB for HMDB0033392 (C.I. Acid Red 13)

3D PDB for HMDB0033392 (C.I. Acid Red 13)

SMILES for HMDB0033392 (C.I. Acid Red 13)

INCHI for HMDB0033392 (C.I. Acid Red 13)

Structure for HMDB0033392 (C.I. Acid Red 13)

3D Structure for HMDB0033392 (C.I. Acid Red 13)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra