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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:03 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032824

Secondary Accession Numbers

HMDB32824

Metabolite Identification

Common Name

C.I. Acid Yellow 17

Description

C.I. Acid Yellow 17 belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on C.I. Acid Yellow 17.

Structure

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


  Mrv0541 05061306442D          

 31 33  0  0  0  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    7.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 30 10  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 14  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0032824
     RDKit          3D
C.I. Acid Yellow 17
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.1963   -3.4406    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.1294    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.9661    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.7021    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.2244    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4559   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0065   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -0.3330   -2.3135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.6972    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    1.2527    0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7862    0.0988   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    2.0320    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227    2.2867   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.9354    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.4763    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.8082    2.8515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0090    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.4163    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.8639    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.6000    0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.5520   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.2924   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.6214   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.9588   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.3772   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.7678   -0.3573 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.7965   -0.4396    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    1.1136   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    2.0763    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5222    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.8614    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.3794   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -4.2515    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -3.5208    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.0114   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208    3.1168   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    1.4895    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    1.8792    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.0938   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    1.6689   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    2.9137    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.9661    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.5708    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 19  2  1  0
 31 22  1  0
 15  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 23 39  1  0
 24 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
M  END


  Mrv0541 05061306442D          

 31 33  0  0  0  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    7.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 30 10  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 14  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032824

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+

> <INCHI_KEY>
SWTAMHBAAIVEKW-FMQUCBEESA-N

> <FORMULA>
C16H12Cl2N4O7S2

> <MOLECULAR_WEIGHT>
507.325

> <EXACT_MASS>
505.952445552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01454618815825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.9902511312282968

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.952164446703603

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.863010085823869

> <JCHEM_PKA_STRONGEST_BASIC>
1.4849469036623175

> <JCHEM_POLAR_SURFACE_AREA>
171.50999999999996

> <JCHEM_REFRACTIVITY>
115.41899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazol-1-yl}benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032824
     RDKit          3D
C.I. Acid Yellow 17
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.1963   -3.4406    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.1294    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.9661    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.7021    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.2244    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4559   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0065   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -0.3330   -2.3135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.6972    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    1.2527    0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7862    0.0988   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    2.0320    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227    2.2867   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.9354    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.4763    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.8082    2.8515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0090    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.4163    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.8639    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.6000    0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.5520   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.2924   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.6214   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.9588   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.3772   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.7678   -0.3573 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.7965   -0.4396    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    1.1136   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    2.0763    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5222    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.8614    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.3794   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -4.2515    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -3.5208    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.0114   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208    3.1168   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    1.4895    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    1.8792    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.0938   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    1.6689   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    2.9137    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.9661    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.5708    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 19  2  1  0
 31 22  1  0
 15  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 23 39  1  0
 24 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  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       0.242   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.135  11.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.580  -0.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -1.985  -0.909   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -8.112  -0.265   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0      -1.135   6.585   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.698   1.905   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -3.238   1.905   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -5.179   3.846   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.135  14.285   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.675  12.745   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.405  12.745   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.764  -4.324   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.105  -2.173   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.613  -3.983   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      -1.135  12.745   0.000  0.00  0.00           S+0
HETATM   31  S   UNK     0      -6.859  -3.078   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   12   13                                                       
CONECT    7   11   14                                                       
CONECT    8    1   15   21                                                  
CONECT    9    2    3   19                                                  
CONECT   10    4    5   30                                                  
CONECT   11    7   13   17                                                  
CONECT   12    6   14   18                                                  
CONECT   13    6   11   22                                                  
CONECT   14    7   12   31                                                  
CONECT   15    8   16   20                                                  
CONECT   16   15   22   23                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    9   20                                                       
CONECT   20   15   19                                                       
CONECT   21    8   22                                                       
CONECT   22   13   16   21                                                  
CONECT   23   16                                                            
CONECT   24   30                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   10   24   25   26                                             
CONECT   31   14   27   28   29                                             
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0032824
HETATM    1  C1  UNL     1       0.196  -3.441   0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.521  -2.129   0.540  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.850  -1.966   0.461  1.00  0.00           N  
HETATM    4  N2  UNL     1      -2.191  -0.702   0.454  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.536  -0.224   0.377  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.315  -0.456  -0.756  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.616  -0.006  -0.857  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -6.542  -0.333  -2.313  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -6.192   0.697   0.179  1.00  0.00           C  
HETATM   10  S1  UNL     1      -7.843   1.253   0.019  1.00  0.00           S  
HETATM   11  O1  UNL     1      -8.786   0.099  -0.182  1.00  0.00           O  
HETATM   12  O2  UNL     1      -8.210   2.032   1.254  1.00  0.00           O  
HETATM   13  O3  UNL     1      -8.023   2.287  -1.287  1.00  0.00           O  
HETATM   14  C7  UNL     1      -5.435   0.935   1.308  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.120   0.476   1.400  1.00  0.00           C  
HETATM   16 CL2  UNL     1      -3.214   0.808   2.852  1.00  0.00          CL  
HETATM   17  C9  UNL     1      -1.053   0.009   0.530  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.962   1.416   0.551  1.00  0.00           O  
HETATM   19  C10 UNL     1       0.011  -0.864   0.586  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.401  -0.600   0.673  1.00  0.00           N  
HETATM   21  N4  UNL     1       2.177  -0.552  -0.306  1.00  0.00           N  
HETATM   22  C11 UNL     1       3.562  -0.292  -0.254  1.00  0.00           C  
HETATM   23  C12 UNL     1       4.062   0.621  -1.187  1.00  0.00           C  
HETATM   24  C13 UNL     1       5.394   0.959  -1.239  1.00  0.00           C  
HETATM   25  C14 UNL     1       6.277   0.377  -0.339  1.00  0.00           C  
HETATM   26  S2  UNL     1       7.983   0.768  -0.357  1.00  0.00           S  
HETATM   27  O5  UNL     1       8.797  -0.440   0.012  1.00  0.00           O  
HETATM   28  O6  UNL     1       8.371   1.114  -1.787  1.00  0.00           O  
HETATM   29  O7  UNL     1       8.322   2.076   0.647  1.00  0.00           O  
HETATM   30  C15 UNL     1       5.760  -0.522   0.573  1.00  0.00           C  
HETATM   31  C16 UNL     1       4.430  -0.861   0.627  1.00  0.00           C  
HETATM   32  H1  UNL     1       0.999  -3.379  -0.198  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.516  -4.252   0.405  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.708  -3.521   1.554  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.830  -1.011  -1.549  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.521   3.117  -1.199  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.901   1.490   2.114  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.097   1.879   0.306  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.383   1.094  -1.909  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.763   1.669  -1.969  1.00  0.00           H  
HETATM   41  H10 UNL     1       8.189   2.914   0.102  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.458  -0.966   1.265  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.034  -1.571   1.349  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   19
CONECT    3    4
CONECT    4    5   17
CONECT    5    6    6   15
CONECT    6    7   35
CONECT    7    8    9    9
CONECT    9   10   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   17   18   19   19
CONECT   18   38
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   23   31
CONECT   23   24   39
CONECT   24   25   25   40
CONECT   25   26   30
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   41
CONECT   30   31   31   42
CONECT   31   43
END

HMDB0032824
     RDKit          3D
C.I. Acid Yellow 17
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.1963   -3.4406    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.1294    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.9661    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.7021    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.2244    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.4559   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0065   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -0.3330   -2.3135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.6972    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    1.2527    0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7862    0.0988   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    2.0320    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227    2.2867   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.9354    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.4763    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.8082    2.8515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0090    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.4163    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.8639    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.6000    0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.5520   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.2924   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.6214   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.9588   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.3772   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.7678   -0.3573 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.7965   -0.4396    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    1.1136   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    2.0763    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5222    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.8614    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.3794   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -4.2515    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -3.5208    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.0114   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208    3.1168   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    1.4895    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    1.8792    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.0938   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    1.6689   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    2.9137    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.9661    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.5708    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 19  2  1  0
 31 22  1  0
 15  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 23 39  1  0
 24 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-dichloro-4-[4,5-dihydro-3-Methyl-5-oxo-4-[[4-sulfophenyl]azo]-1H-pyrazol-1-yl]benzenesulfonic acid, 9ci	HMDB
6359-98-4 (Di-hydrochloride salt)	HMDB
6359-98-4 (DISODIUM salt)	HMDB
Acid leather yellow 2GL	HMDB
Acid yellow 17	HMDB
C.I. 18965	HMDB
C.I. acid yellow 17, (disodium salt)	HMDB
C.I. FOOD yellow 5	HMDB
e 107	HMDB
Yellow 2g	HMDB
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonate	Generator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonate	Generator
2,5-Dichloro-4-{5-hydroxy-3-methyl-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂Cl₂N₄O₇S₂

Average Molecular Weight

507.325

Monoisotopic Molecular Weight

505.952445552

IUPAC Name

2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzene-1-sulfonic acid

Traditional Name

2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazol-1-yl}benzenesulfonic acid

CAS Registry Number

25739-65-5

SMILES

CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+

InChI Key

SWTAMHBAAIVEKW-FMQUCBEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1,4-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032824)
Cytoplasm (HMDB: HMDB0032824)

Source

Exogenous

Food

Food (HMDB: HMDB0032824)

Not Available

Nutrient (HMDB: HMDB0032824)

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	0.093 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-0.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.42 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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+H]+	199.263	30932474
DeepCCS	[M-H]-	196.868	30932474
DeepCCS	[M-2H]-	229.75	30932474
DeepCCS	[M+Na]+	205.176	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Yellow 17	CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O	6022.3	Standard polar	33892256
C.I. Acid Yellow 17	CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O	3585.3	Standard non polar	33892256
C.I. Acid Yellow 17	CC1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O	4085.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Yellow 17,1TMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4127.7	Semi standard non polar	33892256
C.I. Acid Yellow 17,1TMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4112.5	Semi standard non polar	33892256
C.I. Acid Yellow 17,1TMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4153.1	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	3931.9	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4091.4	Standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3932.7	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4066.9	Standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3938.7	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4116.4	Standard non polar	33892256
C.I. Acid Yellow 17,3TMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3834.7	Semi standard non polar	33892256
C.I. Acid Yellow 17,3TMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4202.5	Standard non polar	33892256
C.I. Acid Yellow 17,1TBDMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4342.5	Semi standard non polar	33892256
C.I. Acid Yellow 17,1TBDMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4325.2	Semi standard non polar	33892256
C.I. Acid Yellow 17,1TBDMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4361.0	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4336.6	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4608.3	Standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4347.7	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #2	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4592.5	Standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4306.4	Semi standard non polar	33892256
C.I. Acid Yellow 17,2TBDMS,isomer #3	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4654.3	Standard non polar	33892256
C.I. Acid Yellow 17,3TBDMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4375.5	Semi standard non polar	33892256
C.I. Acid Yellow 17,3TBDMS,isomer #1	CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2Cl)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5000.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Yellow 17 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-4922800000-005cfbc30842d09cefc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Yellow 17 GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3912720000-1065312edcf14df8ac05	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 10V, Positive-QTOF	splash10-0a4i-0000290000-33ddec4acaa413cd09de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 20V, Positive-QTOF	splash10-0a4i-0010490000-3715fff6c67162a8fe46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 40V, Positive-QTOF	splash10-001i-3319400000-9b59ce698d103c842876	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 10V, Negative-QTOF	splash10-0udi-0000090000-847997e047ed88a4ada7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 20V, Negative-QTOF	splash10-0udi-0010390000-527c5f93802655266dc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 40V, Negative-QTOF	splash10-004i-1390000000-e11d7122cbded48c7ca1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 10V, Negative-QTOF	splash10-0udi-0000090000-21cd9f98744c9d4260a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 20V, Negative-QTOF	splash10-0udi-0100290000-4396144e87dda55bc566	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 40V, Negative-QTOF	splash10-0089-8942000000-f253c29cf3ac0a0396bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 10V, Positive-QTOF	splash10-0a4i-0000190000-fd143b28fbc41ccbc05c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 20V, Positive-QTOF	splash10-0a4i-0001490000-45bf6ab3c34c23534e42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Yellow 17 40V, Positive-QTOF	splash10-0zfv-0159500000-9d3b03b68ed0aa93cacf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB010800

KNApSAcK ID

Not Available

Chemspider ID

21493743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for C.I. Acid Yellow 17 (HMDB0032824)

MOL for HMDB0032824 (C.I. Acid Yellow 17)

3D MOL for HMDB0032824 (C.I. Acid Yellow 17)

3D SDF for HMDB0032824 (C.I. Acid Yellow 17)

3D-SDF for HMDB0032824 (C.I. Acid Yellow 17)

PDB for HMDB0032824 (C.I. Acid Yellow 17)

3D PDB for HMDB0032824 (C.I. Acid Yellow 17)

SMILES for HMDB0032824 (C.I. Acid Yellow 17)

INCHI for HMDB0032824 (C.I. Acid Yellow 17)

Structure for HMDB0032824 (C.I. Acid Yellow 17)

3D Structure for HMDB0032824 (C.I. Acid Yellow 17)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra