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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:04 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029855

Secondary Accession Numbers

HMDB29855

Metabolite Identification

Common Name

Cochineal Red A

Description

Cochineal Red A is a synthetic food colouring. Because it is an azo dye, it may elicit intolerance in people allergic to salicylates (aspirin). Additionally, it is a histamine liberator, and may intensify symptoms of asthma. Ponceau 4R (also known as Food Red 7[citation needed], C.I. 16255[citation needed], Cochineal Red A[citation needed], New Coccine, Acid Red 18, SX purple[citation needed]) is a synthetic colourant that may be added to foods to induce a colour change. It is denoted by E Number E124, and has the capacity for inducing an allergic reaction. Its chemical name is trisodium salt of 1-(4-sulpho-1-napthylazo)- 2-napthol- 6,8-disulphonic acid. Ponceau 4R is a red azo dye usually synthesized from coal tar which can be used in a variety of food products

Structure

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

  Mrv0541 05061304532D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.1875    0.0000 O   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
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END

HMDB0029855
     RDKit          3D
Cochineal Red A
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.7329    1.4690    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    0.6755    0.8914 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.6654   -0.5701    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    1.5572   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    0.1873    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.9969    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.6740    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.7067    0.5843 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0878    2.8690    1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.4219   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.0593    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -0.5499   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.9886   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.1435   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.5237   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.1943   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4314   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.0838   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    1.5026   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    2.2949   -0.1800 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8834    3.5666   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    2.6677    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503    1.3525   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.2475    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -0.3209    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -1.5505    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -2.1888    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.6364    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3871   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.1960   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.5515   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.9952   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.5731   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.3697   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.9965   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.7426   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.9432    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.7236    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8899   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452    1.5142   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152    0.2471    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -1.9918    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -3.1561    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.1300    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.4348   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -3.9422   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -3.2225   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -1.6519   -0.4699 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  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 13 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34 12  1  0
 29 16  1  0
 29 24  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 31 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  1  0
M  END

  Mrv0541 05061304532D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.1875    0.0000 O   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
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029855

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

> <INCHI_KEY>
JZGWEIPJUAIDHM-QURGRASLSA-N

> <FORMULA>
C20H14N2O10S3

> <MOLECULAR_WEIGHT>
538.528

> <EXACT_MASS>
537.981056748

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78187852534256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.600264415630063

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.7262744338131286

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.293538344717917

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1198389050161284

> <JCHEM_POLAR_SURFACE_AREA>
208.05999999999997

> <JCHEM_REFRACTIVITY>
127.12579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029855
     RDKit          3D
Cochineal Red A
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.7329    1.4690    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    0.6755    0.8914 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.6654   -0.5701    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    1.5572   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    0.1873    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.9969    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.6740    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.7067    0.5843 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0878    2.8690    1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.4219   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.0593    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -0.5499   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.9886   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.1435   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.5237   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.1943   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4314   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.0838   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    1.5026   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    2.2949   -0.1800 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8834    3.5666   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    2.6677    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503    1.3525   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.2475    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -0.3209    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -1.5505    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -2.1888    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.6364    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3871   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.1960   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.5515   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.9952   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.5731   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.3697   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.9965   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.7426   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.9432    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.7236    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8899   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452    1.5142   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152    0.2471    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -1.9918    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -3.1561    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.1300    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.4348   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -3.9422   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -3.2225   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -1.6519   -0.4699 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  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 13 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34 12  1  0
 29 16  1  0
 29 24  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 31 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.874 -11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       8.002   0.000   0.000  0.00  0.00           S+0
HETATM   34  S   UNK     0       1.334 -11.550   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    7   11                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   11   12                                                       
CONECT   10   12   18                                                       
CONECT   11    5    9   19                                                  
CONECT   12    9   10   33                                                  
CONECT   13    3   14   15                                                  
CONECT   14    4   13   17                                                  
CONECT   15    6   13   21                                                  
CONECT   16    7   20   23                                                  
CONECT   17    8   14   34                                                  
CONECT   18   10   19   35                                                  
CONECT   19   11   18   20                                                  
CONECT   20   16   19   22                                                  
CONECT   21   15   22                                                       
CONECT   22   20   21                                                       
CONECT   23   16                                                            
CONECT   24   33                                                            
CONECT   25   33                                                            
CONECT   26   33                                                            
CONECT   27   34                                                            
CONECT   28   34                                                            
CONECT   29   34                                                            
CONECT   30   35                                                            
CONECT   31   35                                                            
CONECT   32   35                                                            
CONECT   33   12   24   25   26                                             
CONECT   34   17   27   28   29                                             
CONECT   35   18   30   31   32                                             
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0029855
HETATM    1  O1  UNL     1       6.733   1.469   2.142  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.849   0.675   0.891  1.00  0.00           S  
HETATM    3  O2  UNL     1       7.665  -0.570   1.117  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.622   1.557  -0.316  1.00  0.00           O  
HETATM    5  C1  UNL     1       5.234   0.187   0.372  1.00  0.00           C  
HETATM    6  C2  UNL     1       4.159   0.997   0.615  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.846   0.674   0.232  1.00  0.00           C  
HETATM    8  S2  UNL     1       1.515   1.707   0.584  1.00  0.00           S  
HETATM    9  O4  UNL     1       2.088   2.869   1.408  1.00  0.00           O  
HETATM   10  O5  UNL     1       0.931   2.422  -0.597  1.00  0.00           O  
HETATM   11  O6  UNL     1       0.371   1.059   1.625  1.00  0.00           O  
HETATM   12  C4  UNL     1       2.729  -0.550  -0.423  1.00  0.00           C  
HETATM   13  C5  UNL     1       1.499  -0.989  -0.863  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.374  -0.143  -0.629  1.00  0.00           N  
HETATM   15  N2  UNL     1      -0.761  -0.524  -0.985  1.00  0.00           N  
HETATM   16  C6  UNL     1      -1.966   0.194  -0.824  1.00  0.00           C  
HETATM   17  C7  UNL     1      -2.164   1.431  -1.399  1.00  0.00           C  
HETATM   18  C8  UNL     1      -3.360   2.084  -1.207  1.00  0.00           C  
HETATM   19  C9  UNL     1      -4.343   1.503  -0.449  1.00  0.00           C  
HETATM   20  S3  UNL     1      -5.872   2.295  -0.180  1.00  0.00           S  
HETATM   21  O7  UNL     1      -5.883   3.567  -0.980  1.00  0.00           O  
HETATM   22  O8  UNL     1      -6.084   2.668   1.251  1.00  0.00           O  
HETATM   23  O9  UNL     1      -7.150   1.353  -0.769  1.00  0.00           O  
HETATM   24  C10 UNL     1      -4.183   0.248   0.154  1.00  0.00           C  
HETATM   25  C11 UNL     1      -5.185  -0.321   0.914  1.00  0.00           C  
HETATM   26  C12 UNL     1      -4.997  -1.551   1.490  1.00  0.00           C  
HETATM   27  C13 UNL     1      -3.783  -2.189   1.282  1.00  0.00           C  
HETATM   28  C14 UNL     1      -2.779  -1.636   0.529  1.00  0.00           C  
HETATM   29  C15 UNL     1      -2.958  -0.387  -0.062  1.00  0.00           C  
HETATM   30  C16 UNL     1       1.352  -2.196  -1.520  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.062  -2.552  -1.926  1.00  0.00           O  
HETATM   32  C17 UNL     1       2.447  -2.995  -1.753  1.00  0.00           C  
HETATM   33  C18 UNL     1       3.676  -2.573  -1.323  1.00  0.00           C  
HETATM   34  C19 UNL     1       3.815  -1.370  -0.669  1.00  0.00           C  
HETATM   35  C20 UNL     1       5.060  -0.996  -0.270  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.936   1.743  -1.015  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.314   1.943   1.132  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.054   1.724   2.206  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.369   1.890  -2.007  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.501   3.052  -1.664  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.245   1.514  -1.761  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.115   0.247   1.031  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.790  -1.992   2.087  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.608  -3.156   1.722  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.833  -2.130   0.365  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.039  -3.435  -2.406  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.303  -3.942  -2.273  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.530  -3.222  -1.519  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.909  -1.652  -0.470  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   36
CONECT    5    6    6   35
CONECT    6    7   37
CONECT    7    8   12   12
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   38
CONECT   12   13   34
CONECT   13   14   30   30
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   29
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   24
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   41
CONECT   24   25   25   29
CONECT   25   26   42
CONECT   26   27   27   43
CONECT   27   28   44
CONECT   28   29   29   45
CONECT   30   31   32
CONECT   31   46
CONECT   32   33   33   47
CONECT   33   34   48
CONECT   34   35   35
CONECT   35   49
END

HMDB0029855
     RDKit          3D
Cochineal Red A
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.7329    1.4690    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    0.6755    0.8914 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.6654   -0.5701    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    1.5572   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    0.1873    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.9969    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.6740    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.7067    0.5843 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0878    2.8690    1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.4219   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.0593    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -0.5499   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.9886   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.1435   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.5237   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.1943   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4314   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.0838   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    1.5026   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    2.2949   -0.1800 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8834    3.5666   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    2.6677    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503    1.3525   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.2475    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -0.3209    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -1.5505    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -2.1888    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.6364    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3871   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.1960   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.5515   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.9952   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.5731   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.3697   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.9965   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.7426   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.9432    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.7236    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8899   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452    1.5142   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152    0.2471    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -1.9918    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -3.1561    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.1300    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.4348   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -3.9422   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -3.2225   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -1.6519   -0.4699 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  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 13 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34 12  1  0
 29 16  1  0
 29 24  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 31 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-8-[(4-sulfO-1-naphthalenyl)azo]-1,3-naphthalenedisulfonic acid, 9ci	HMDB
Acid scarlet 3R	HMDB
Brilliant ponceau 3R	HMDB
Brilliant scarlet 3R	HMDB
C.I. 16255	HMDB
C.I. acid red 18	HMDB
C.I. FOOD red 7	HMDB
Coccine	HMDB
e124	HMDB
FOOD Red no. 102	HMDB
Kayaku acid brilliant scarlet 3R	HMDB
Naphthalene scarlet 4R	HMDB
Neucoccin	HMDB
New coccine	HMDB
Ponceau 4R	HMDB
Strawberry red	HMDB
7-Hydroxy-8-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate	Generator
7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonate	Generator
7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂O₁₀S₃

Average Molecular Weight

538.528

Monoisotopic Molecular Weight

537.981056748

IUPAC Name

7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

Traditional Name

7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid

CAS Registry Number

7244-14-6

SMILES

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

InChI Identifier

InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

InChI Key

JZGWEIPJUAIDHM-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: HMDB0029855)
Cytoplasm (HMDB: HMDB0029855)

Source

Exogenous

Exogenous (HMDB: HMDB0029855)

Food

Food (HMDB: HMDB0029855)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0029855)

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	0.031 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	236.089	30932474
DeepCCS	[M+Na]+	211.511	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cochineal Red A	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	7757.5	Standard polar	33892256
Cochineal Red A	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	2878.3	Standard non polar	33892256
Cochineal Red A	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	5189.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cochineal Red A,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4970.1	Semi standard non polar	33892256
Cochineal Red A,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(S(=O)(=O)O)=C23)C2=CC=CC=C12	4811.3	Semi standard non polar	33892256
Cochineal Red A,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	4812.3	Semi standard non polar	33892256
Cochineal Red A,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C12	4869.7	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4789.7	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4591.0	Standard non polar	33892256
Cochineal Red A,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4823.9	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4618.0	Standard non polar	33892256
Cochineal Red A,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4785.3	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4580.2	Standard non polar	33892256
Cochineal Red A,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4624.1	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4595.0	Standard non polar	33892256
Cochineal Red A,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C23)C2=CC=CC=C12	4675.6	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C23)C2=CC=CC=C12	4611.7	Standard non polar	33892256
Cochineal Red A,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	4685.0	Semi standard non polar	33892256
Cochineal Red A,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	4572.5	Standard non polar	33892256
Cochineal Red A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4651.9	Semi standard non polar	33892256
Cochineal Red A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4709.3	Standard non polar	33892256
Cochineal Red A,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4613.5	Semi standard non polar	33892256
Cochineal Red A,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4713.9	Standard non polar	33892256
Cochineal Red A,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4645.1	Semi standard non polar	33892256
Cochineal Red A,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4739.2	Standard non polar	33892256
Cochineal Red A,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4492.1	Semi standard non polar	33892256
Cochineal Red A,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1	4720.5	Standard non polar	33892256
Cochineal Red A,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4490.9	Semi standard non polar	33892256
Cochineal Red A,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4841.0	Standard non polar	33892256
Cochineal Red A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5166.8	Semi standard non polar	33892256
Cochineal Red A,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(S(=O)(=O)O)=C23)C2=CC=CC=C12	5038.0	Semi standard non polar	33892256
Cochineal Red A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	5033.5	Semi standard non polar	33892256
Cochineal Red A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C12	5080.1	Semi standard non polar	33892256
Cochineal Red A,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=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5196.4	Semi standard non polar	33892256
Cochineal Red A,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=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5109.9	Standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5248.6	Semi standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5136.3	Standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5194.6	Semi standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5080.8	Standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=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	5072.2	Semi standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=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	5141.0	Standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #5	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(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C23)C2=CC=CC=C12	5119.5	Semi standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #5	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(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C23)C2=CC=CC=C12	5161.9	Standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	5116.0	Semi standard non polar	33892256
Cochineal Red A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1	5147.4	Standard non polar	33892256
Cochineal Red A,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=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5264.6	Semi standard non polar	33892256
Cochineal Red A,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=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5532.2	Standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5228.0	Semi standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5507.1	Standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5270.9	Semi standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5527.8	Standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=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	5142.2	Semi standard non polar	33892256
Cochineal Red A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=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	5577.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abj-0183930000-10173846688acf0aa460	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2054290000-1d1406621f596b21cd3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochineal Red A GC-MS ("Cochineal Red A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Cochineal Red A 10V, Positive-QTOF	splash10-0079-0011290000-7442d4fcdafce7ee8dfb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Positive-QTOF	splash10-0a4i-0022930000-1beb59e9fcdd60edb8d4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Positive-QTOF	splash10-004i-0239200000-f6ec2416d228d5b9dd45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Negative-QTOF	splash10-000i-0022290000-162e0ddba488154d73ac	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Negative-QTOF	splash10-0a4r-2045960000-fd35af997105419ac239	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Negative-QTOF	splash10-0083-3392000000-0796c42aa02562b0f0a4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Positive-QTOF	splash10-000i-0022090000-bc747b3cbb3d562ca22d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Positive-QTOF	splash10-0079-0093240000-d4c05d1a3be7d808d4c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Positive-QTOF	splash10-0a4i-1931110000-1b931b40476b5e84ab94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Negative-QTOF	splash10-000i-0000090000-20f074deed63688606cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Negative-QTOF	splash10-0019-8000090000-2e6b66829f3c97c2f523	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Negative-QTOF	splash10-001i-9712000000-7aabbdbe4b66025e61a1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB001076

KNApSAcK ID

Not Available

Chemspider ID

10807381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ponceau 4R

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)

Download (PDF)

General References

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

Showing metabocard for Cochineal Red A (HMDB0029855)

MOL for HMDB0029855 (Cochineal Red A)

3D MOL for HMDB0029855 (Cochineal Red A)

3D SDF for HMDB0029855 (Cochineal Red A)

3D-SDF for HMDB0029855 (Cochineal Red A)

PDB for HMDB0029855 (Cochineal Red A)

3D PDB for HMDB0029855 (Cochineal Red A)

SMILES for HMDB0029855 (Cochineal Red A)

INCHI for HMDB0029855 (Cochineal Red A)

Structure for HMDB0029855 (Cochineal Red A)

3D Structure for HMDB0029855 (Cochineal Red A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra