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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:52:07 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037615

Secondary Accession Numbers

HMDB37615

Metabolite Identification

Common Name

Quinoline yellow

Description

Quinoline yellow belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review a significant number of articles have been published on Quinoline yellow.

Structure

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

  Mrv0541 01111305322D          

 29 32  0  0  0  0            999 V2000
   -4.0071   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -8.3384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -7.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -9.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -9.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -9.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -9.1634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -9.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -9.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -9.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -6.6884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778   -7.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
  4 22  1  0  0  0  0
  2 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0037615
     RDKit          3D
Quinoline yellow
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2415   -1.9445   -0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.1087   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.3134   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.4531   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.4246   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    1.4818    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6290    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7514    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6538    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.6057    2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.7108    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.7523    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5282    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6510    1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.9607    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0527    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.3614   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -0.4458   -0.3891 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.4922    0.8792   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.6508    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.7072   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    0.4031   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.4941   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.4661   -2.0601 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2654    0.6483   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.1434   -3.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.6671   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.1968    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0981    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.2942   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.2603   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    2.1595    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    2.4553    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.3258    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -2.0943    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.2551    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.6594    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303   -2.0478   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    0.9531   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    3.5363   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
 11  2  1  0
 29 12  1  0
  8  3  1  0
 28 15  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 27 40  1  0
M  END

  Mrv0541 01111305322D          

 29 32  0  0  0  0            999 V2000
   -4.0071   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -8.3384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -7.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -9.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -9.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -9.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -9.1634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -9.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -9.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -9.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -6.6884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778   -7.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
  4 22  1  0  0  0  0
  2 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037615

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO8S2/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27/h1-8,15H,(H,22,23,24)(H,25,26,27)

> <INCHI_KEY>
OESPFRYVCUTRKF-UHFFFAOYSA-N

> <FORMULA>
C18H11NO8S2

> <MOLECULAR_WEIGHT>
433.412

> <EXACT_MASS>
432.992607713

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.327097323817966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.435501444687358

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-3.0512702424304825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.051839119049387

> <JCHEM_PKA_STRONGEST_BASIC>
1.7937917498819773

> <JCHEM_POLAR_SURFACE_AREA>
155.76999999999998

> <JCHEM_REFRACTIVITY>
100.02779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037615
     RDKit          3D
Quinoline yellow
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2415   -1.9445   -0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.1087   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.3134   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.4531   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.4246   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    1.4818    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6290    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7514    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6538    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.6057    2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.7108    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.7523    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5282    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6510    1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.9607    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0527    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.3614   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -0.4458   -0.3891 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.4922    0.8792   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.6508    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.7072   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    0.4031   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.4941   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.4661   -2.0601 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2654    0.6483   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.1434   -3.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.6671   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.1968    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0981    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.2942   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.2603   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    2.1595    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    2.4553    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.3258    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -2.0943    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.2551    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.6594    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303   -2.0478   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    0.9531   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    3.5363   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
 11  2  1  0
 29 12  1  0
  8  3  1  0
 28 15  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 27 40  1  0
M  END

HEADER    PROTEIN                                 11-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.480 -12.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.814 -13.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.814 -14.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.480 -15.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.146 -14.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.146 -13.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.813 -12.485   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.813 -15.565   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.479 -14.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.479 -13.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.145 -15.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.899 -14.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.669 -17.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.757 -15.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.346 -15.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.129 -17.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.959 -18.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.447 -17.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846 -16.232   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.899 -13.120   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.575 -18.275   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -7.480 -17.105   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -5.926 -17.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.089 -17.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.480 -18.645   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0     -10.147 -12.485   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0     -10.972 -13.803   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.343 -11.092   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.481 -11.715   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   15   20                                                  
CONECT   13   11   16   21                                                  
CONECT   14   15   19                                                       
CONECT   15   12   14   16                                                  
CONECT   16   13   17   15                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    4   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    2   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0037615
HETATM    1  O1  UNL     1       2.242  -1.945  -0.893  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.618  -1.109  -0.031  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.839  -0.313  -0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.968  -0.453  -0.933  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.034   0.425  -0.877  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.968   1.482   0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.851   1.629   0.806  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.776   0.751   0.756  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.500   0.654   1.452  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.986   1.606   2.094  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.982  -0.711   1.252  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.515  -0.752   1.067  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.215  -1.528   1.943  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.588  -1.651   1.878  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.249  -0.961   0.884  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.616  -1.053   0.780  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.280  -0.361  -0.215  1.00  0.00           C  
HETATM   18  S1  UNL     1      -6.019  -0.446  -0.389  1.00  0.00           S  
HETATM   19  O3  UNL     1      -6.492   0.879  -0.929  1.00  0.00           O  
HETATM   20  O4  UNL     1      -6.653  -0.651   0.975  1.00  0.00           O  
HETATM   21  O5  UNL     1      -6.455  -1.707  -1.410  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.518   0.403  -1.071  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.133   0.494  -0.963  1.00  0.00           C  
HETATM   24  S2  UNL     1      -1.213   1.466  -2.060  1.00  0.00           S  
HETATM   25  O6  UNL     1      -0.265   0.648  -2.888  1.00  0.00           O  
HETATM   26  O7  UNL     1      -2.155   2.143  -3.023  1.00  0.00           O  
HETATM   27  O8  UNL     1      -0.367   2.667  -1.236  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.482  -0.197   0.029  1.00  0.00           C  
HETATM   29  N1  UNL     1      -0.143  -0.098   0.121  1.00  0.00           N  
HETATM   30  H1  UNL     1       4.987  -1.294  -1.618  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.887   0.260  -1.526  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.813   2.160   0.039  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.795   2.455   1.502  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.314  -1.326   2.095  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.275  -2.094   2.749  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.160  -2.255   2.559  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.174  -1.659   1.468  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.330  -2.048  -1.068  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.013   0.953  -1.857  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.828   3.536  -1.338  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   34
CONECT   12   13   13   29
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   28
CONECT   16   17   17   37
CONECT   17   18   22
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   38
CONECT   22   23   23   39
CONECT   23   24   28
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   40
CONECT   28   29   29
END

HMDB0037615
     RDKit          3D
Quinoline yellow
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2415   -1.9445   -0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.1087   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.3134   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.4531   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.4246   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    1.4818    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6290    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7514    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6538    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.6057    2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.7108    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.7523    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5282    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6510    1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.9607    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0527    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.3614   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -0.4458   -0.3891 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.4922    0.8792   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.6508    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.7072   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    0.4031   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.4941   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.4661   -2.0601 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2654    0.6483   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.1434   -3.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.6671   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.1968    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0981    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.2942   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.2603   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    2.1595    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    2.4553    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.3258    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -2.0943    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.2551    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.6594    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303   -2.0478   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    0.9531   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    3.5363   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
 11  2  1  0
 29 12  1  0
  8  3  1  0
 28 15  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 27 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Quinolyl)-1,3-indandione disulfonic acid disodium salt	HMDB
Acid yellow 3	HMDB
Basacid yellow 094	HMDB
C.I. acid yellow 3	HMDB
C.I. acid yellow 3, 9ci	HMDB
C.I. FOOD yellow 13	HMDB
Chinogelb	HMDB
Chinogelb extra	HMDB
CI 47005	HMDB
D & C yellow no. 10	HMDB
D And C yellow no. 10	HMDB
D&C yellow no. 10	HMDB
Dye quinoline yellow	HMDB
e104	HMDB
FD And C yellow no. 10	HMDB
FOOD Yellow 13	HMDB
Japan yellow 203	HMDB
Jaune de quinoleine	HMDB
L-Gelb 3	HMDB
Lemon yellow ZN 3	HMDB
Quinidine yellow KT	HMDB
Quinoline yellow extra	HMDB
Quinoline yellow S	HMDB
Quinoline yellow WS	HMDB
Schultz no. 918	HMDB
Vitasyn quinoline yellow 70	HMDB
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate	Generator
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulphonate	Generator
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulphonic acid	Generator

Chemical Formula

C₁₈H₁₁NO₈S₂

Average Molecular Weight

433.412

Monoisotopic Molecular Weight

432.992607713

IUPAC Name

2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonic acid

Traditional Name

2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonic acid

CAS Registry Number

8004-92-0

SMILES

OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C18H11NO8S2/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27/h1-8,15H,(H,22,23,24)(H,25,26,27)

InChI Key

OESPFRYVCUTRKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Quinoline
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aryl alkyl ketone
Aryl ketone
1,3-diketone
Pyridine
1,3-dicarbonyl compound
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Ketone
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037615)

Food

Food (HMDB: HMDB0037615)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037615)

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	740.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.681 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-3.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-4.1	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	155.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.03 m³·mol⁻¹	ChemAxon
Polarizability	39.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	197.642	31661259
DarkChem	[M-H]-	191.629	31661259
DeepCCS	[M+H]+	190.692	30932474
DeepCCS	[M-H]-	188.297	30932474
DeepCCS	[M-2H]-	221.18	30932474
DeepCCS	[M+Na]+	196.605	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quinoline yellow	OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O	6012.9	Standard polar	33892256
Quinoline yellow	OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O	2381.7	Standard non polar	33892256
Quinoline yellow	OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O	4189.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quinoline yellow,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	3818.9	Semi standard non polar	33892256
Quinoline yellow,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	3858.4	Standard non polar	33892256
Quinoline yellow,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(C3C(=O)C4=CC=CC=C4C3=O)N=C12	3862.6	Semi standard non polar	33892256
Quinoline yellow,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(C3C(=O)C4=CC=CC=C4C3=O)N=C12	3870.7	Standard non polar	33892256
Quinoline yellow,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	3700.8	Semi standard non polar	33892256
Quinoline yellow,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	3939.3	Standard non polar	33892256
Quinoline yellow,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	4054.1	Semi standard non polar	33892256
Quinoline yellow,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	4118.3	Standard non polar	33892256
Quinoline yellow,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(C3C(=O)C4=CC=CC=C4C3=O)N=C12	4085.3	Semi standard non polar	33892256
Quinoline yellow,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(C3C(=O)C4=CC=CC=C4C3=O)N=C12	4128.0	Standard non polar	33892256
Quinoline yellow,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	4105.8	Semi standard non polar	33892256
Quinoline yellow,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2N=C(C3C(=O)C4=CC=CC=C4C3=O)C=CC2=C1	4504.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quinoline yellow GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1119200000-ec9fcd99fecad564b29c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinoline yellow 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 - Quinoline yellow 10V, Positive-QTOF	splash10-00lr-0002900000-d3121e22ce2427fa524e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 20V, Positive-QTOF	splash10-0udi-0029300000-99c53b1f203db04c5ef7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 40V, Positive-QTOF	splash10-0a4i-0193000000-4d7c659b78d59d3e6074	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 10V, Negative-QTOF	splash10-001i-0002900000-61a963726530c047c8f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 20V, Negative-QTOF	splash10-0ue9-1109500000-7fe8b6a5ace6c95ae0fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 40V, Negative-QTOF	splash10-001i-9022000000-2e29cc9d993cbd0d20ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 10V, Negative-QTOF	splash10-001i-0000900000-7517c327a1c9c3b4ad9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 20V, Negative-QTOF	splash10-001i-0000900000-7517c327a1c9c3b4ad9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 40V, Negative-QTOF	splash10-000t-5903000000-571391405b9cc1a3a6e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 10V, Positive-QTOF	splash10-001i-0000900000-018771f71fdb751f08bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 20V, Positive-QTOF	splash10-001i-0001900000-6951df6c55a4bc13efbd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinoline yellow 40V, Positive-QTOF	splash10-0zmi-1369200000-79e90ead92dd1a8b41a0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB016728

KNApSAcK ID

Not Available

Chemspider ID

23071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Quinoline Yellow

METLIN ID

Not Available

PubChem Compound

24672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1279921

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 Quinoline yellow (HMDB0037615)

MOL for HMDB0037615 (Quinoline yellow)

3D MOL for HMDB0037615 (Quinoline yellow)

3D SDF for HMDB0037615 (Quinoline yellow)

3D-SDF for HMDB0037615 (Quinoline yellow)

PDB for HMDB0037615 (Quinoline yellow)

3D PDB for HMDB0037615 (Quinoline yellow)

SMILES for HMDB0037615 (Quinoline yellow)

INCHI for HMDB0037615 (Quinoline yellow)

Structure for HMDB0037615 (Quinoline yellow)

3D Structure for HMDB0037615 (Quinoline yellow)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra