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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:48 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037722

Secondary Accession Numbers

HMDB37722

Metabolite Identification

Common Name

C.I. Pigment Yellow 100

Description

C.I. Pigment Yellow 100 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. Pigment Yellow 100.

Structure

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


  Mrv1652306061823122D          

 31 33  0  0  0  0            999 V2000
    3.4078   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -4.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -5.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -6.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -7.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -8.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -8.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -7.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -9.5688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -9.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -9.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272  -10.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -3.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.7169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0037722
     RDKit          3D
C.I. Pigment Yellow 100
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.6592   -4.5495    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -3.5264    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -3.5528    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.2586   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.0286   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.7503   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.1268   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8636    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    1.4653    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    1.0418   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446    1.7550   -0.5844 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.0730    1.7517   -2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    3.1982   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7611    0.9295    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    0.0638   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.5264   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.1174   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.2493   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.0371   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.7333   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.4481    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.1477    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.1045    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.3910    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.3956    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.7997    0.0323 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5541   -0.4173   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238    1.9053   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.2957    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -0.8813    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.1432    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -4.1178    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.1928    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    2.2453    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496    0.0398    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -0.2749   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.2977   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.9342    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.9157    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.3978   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    1.0248    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -1.6336    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1460    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  6 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  4  1  0
 31 22  1  0
 16  7  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 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


  Mrv1652306061823122D          

 31 33  0  0  0  0            999 V2000
    3.4078   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -4.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -5.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -6.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -7.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -8.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -8.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -7.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -9.5688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -9.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -9.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272  -10.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -3.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.7169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037722

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

> <INCHI_KEY>
KPIQXPLWZCDIHI-ISLYRVAYSA-N

> <FORMULA>
C16H12N4O9S2

> <MOLECULAR_WEIGHT>
468.418

> <EXACT_MASS>
468.004569382

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93146346209369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.7773228167906325

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7060131265849297

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.870860596777047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9085533028595084

> <JCHEM_POLAR_SURFACE_AREA>
208.80999999999997

> <JCHEM_REFRACTIVITY>
108.10209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037722
     RDKit          3D
C.I. Pigment Yellow 100
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.6592   -4.5495    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -3.5264    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -3.5528    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.2586   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.0286   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.7503   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.1268   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8636    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    1.4653    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    1.0418   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446    1.7550   -0.5844 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.0730    1.7517   -2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    3.1982   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7611    0.9295    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    0.0638   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.5264   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.1174   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.2493   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.0371   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.7333   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.4481    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.1477    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.1045    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.3910    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.3956    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.7997    0.0323 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5541   -0.4173   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238    1.9053   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.2957    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -0.8813    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.1432    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -4.1178    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.1928    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    2.2453    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496    0.0398    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -0.2749   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.2977   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.9342    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.9157    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.3978   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    1.0248    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -1.6336    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1460    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  6 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  4  1  0
 31 22  1  0
 16  7  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 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-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  C   UNK     0       6.361  -5.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.137  -3.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.361  -2.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.829  -2.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.053  -3.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.829  -5.333   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.053  -6.652   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.829  -7.990   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.053  -9.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.541  -9.484   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.211 -10.977   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.549 -11.753   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.693 -10.725   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.187 -11.035   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.704 -13.285   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.463 -14.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.618 -15.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.034 -16.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.275 -15.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.101 -13.905   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       4.189 -17.862   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       2.657 -18.017   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.721 -17.707   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.344 -19.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.513  -8.339   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.978  -6.865   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -8.650   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       7.137  -1.338   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       8.475  -2.095   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.799  -0.562   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.913   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13    9   12   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    3   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0059914
HETATM    1  O1  UNL     1       1.799   0.335  -3.244  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.549   0.275  -3.309  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.071   0.249  -4.545  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.291   0.229  -2.114  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.617   0.164  -2.064  1.00  0.00           N  
HETATM    6  N2  UNL     1      -2.053   0.138  -0.818  1.00  0.00           N  
HETATM    7  C3  UNL     1      -3.426   0.070  -0.466  1.00  0.00           C  
HETATM    8  C4  UNL     1      -4.070  -1.127  -0.226  1.00  0.00           C  
HETATM    9  C5  UNL     1      -5.400  -1.179   0.113  1.00  0.00           C  
HETATM   10  C6  UNL     1      -6.155  -0.031   0.229  1.00  0.00           C  
HETATM   11  S1  UNL     1      -7.853  -0.074   0.661  1.00  0.00           S  
HETATM   12  O3  UNL     1      -8.548  -1.272   0.129  1.00  0.00           O  
HETATM   13  O4  UNL     1      -8.482   1.195   0.114  1.00  0.00           O  
HETATM   14  O5  UNL     1      -7.995   0.011   2.332  1.00  0.00           O  
HETATM   15  C7  UNL     1      -5.504   1.167  -0.012  1.00  0.00           C  
HETATM   16  C8  UNL     1      -4.166   1.228  -0.354  1.00  0.00           C  
HETATM   17  C9  UNL     1      -0.998   0.186  -0.010  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.999   0.180   1.388  1.00  0.00           O  
HETATM   19  C10 UNL     1       0.136   0.244  -0.787  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.506   0.310  -0.388  1.00  0.00           N  
HETATM   21  N4  UNL     1       2.197  -0.694  -0.115  1.00  0.00           N  
HETATM   22  C11 UNL     1       3.562  -0.663   0.285  1.00  0.00           C  
HETATM   23  C12 UNL     1       4.575  -0.758  -0.645  1.00  0.00           C  
HETATM   24  C13 UNL     1       5.900  -0.728  -0.259  1.00  0.00           C  
HETATM   25  C14 UNL     1       6.257  -0.602   1.066  1.00  0.00           C  
HETATM   26  S2  UNL     1       7.962  -0.573   1.451  1.00  0.00           S  
HETATM   27  O7  UNL     1       8.187  -1.185   2.810  1.00  0.00           O  
HETATM   28  O8  UNL     1       8.678  -1.409   0.431  1.00  0.00           O  
HETATM   29  O9  UNL     1       8.585   0.980   1.436  1.00  0.00           O  
HETATM   30  C15 UNL     1       5.260  -0.506   2.003  1.00  0.00           C  
HETATM   31  C16 UNL     1       3.917  -0.536   1.612  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.686  -0.545  -4.725  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.492  -2.049  -0.313  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.898  -2.125   0.300  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.668  -0.786   2.793  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.107   2.078   0.081  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.697   2.201  -0.535  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.512   0.943   1.856  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.294  -0.857  -1.691  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.673  -0.806  -1.027  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.926   1.624   1.117  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.542  -0.406   3.046  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.185  -0.457   2.396  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5    5   19
CONECT    5    6
CONECT    6    7   17
CONECT    7    8    8   16
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   15
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   35
CONECT   15   16   16   36
CONECT   16   37
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

HMDB0037722
     RDKit          3D
C.I. Pigment Yellow 100
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.6592   -4.5495    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -3.5264    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -3.5528    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.2586   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.0286   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.7503   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.1268   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8636    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    1.4653    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    1.0418   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446    1.7550   -0.5844 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.0730    1.7517   -2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    3.1982   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7611    0.9295    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    0.0638   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.5264   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.1174   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.2493   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.0371   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.7333   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.4481    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.1477    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.1045    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.3910    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.3956    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.7997    0.0323 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5541   -0.4173   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238    1.9053   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.2957    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -0.8813    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.1432    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -4.1178    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.1928    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    2.2453    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496    0.0398    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -0.2749   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.2977   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.9342    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.9157    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.3978   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    1.0248    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -1.6336    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1460    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  6 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  4  1  0
 31 22  1  0
 16  7  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 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
5-Hydroxy-1-(4-sulfophenyl)-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate	HMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate	HMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid	HMDB

Chemical Formula

C₁₆H₁₂N₄O₉S₂

Average Molecular Weight

468.418

Monoisotopic Molecular Weight

468.004569382

IUPAC Name

5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid

Traditional Name

5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid

CAS Registry Number

12225-21-7

SMILES

OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

InChI Key

KPIQXPLWZCDIHI-ISLYRVAYSA-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
Pyrazole-5-carboxylic acid or derivatives
Pyrazole-3-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Azo compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037722)

Process

Not Available

Role

Not Available

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	0.98 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.39	ALOGPS
logP	-1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.1 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.47	30932474
DeepCCS	[M-H]-	192.074	30932474
DeepCCS	[M-2H]-	224.957	30932474
DeepCCS	[M+Na]+	200.382	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.37 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	249.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Pigment Yellow 100	OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O	6513.3	Standard polar	33892256
C.I. Pigment Yellow 100	OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O	3544.4	Standard non polar	33892256
C.I. Pigment Yellow 100	OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O	4392.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Pigment Yellow 100,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4516.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4516.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4516.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4516.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C1	4437.2	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C1	4437.2	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C1	4439.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C1	4439.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4341.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4341.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4271.7	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4271.7	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4267.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4267.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4264.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4264.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #5	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4271.7	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #5	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4271.7	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N=C2C(=O)O)C=C1	4167.4	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)N=C2C(=O)O)C=C1	4167.4	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4146.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4175.0	Standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4143.0	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4185.8	Standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4089.2	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4192.7	Standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4076.8	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4159.3	Standard non polar	33892256
C.I. Pigment Yellow 100,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4008.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	4248.5	Standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4776.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4776.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4732.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4732.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C1	4691.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O)C=C3)N=C2C(=O)O)C=C1	4691.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C1	4690.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N2N=C(C(=O)O)C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C2O)C=C1	4690.6	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4802.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4802.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4756.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4756.1	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4747.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4747.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4721.5	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O)C=C1	4721.5	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4723.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4723.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C2C(=O)O)C=C1	4671.0	Semi standard non polar	33892256
C.I. Pigment Yellow 100,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)N(C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C2C(=O)O)C=C1	4671.0	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4764.9	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4909.5	Standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)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	4757.2	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O)C=C2)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	4919.5	Standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4755.2	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NN(C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4954.5	Standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4717.7	Semi standard non polar	33892256
C.I. Pigment Yellow 100,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(C(=O)O)=NN1C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4930.7	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. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0986300000-59223c2e9c3f7de420d6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS ( TMS) - 70eV, Positive	splash10-00di-3740690000-7b1231ff29f005abcc1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Pigment Yellow 100 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Positive-QTOF	splash10-0gbi-0600900000-14bd8add6e044ec1d8c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Positive-QTOF	splash10-05g1-0539300000-93d89df7eeb7716297e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Positive-QTOF	splash10-0abc-9711000000-0c7638603c449bddab65	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Negative-QTOF	splash10-00di-0510900000-4e9a6be25d67433d6f89	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Negative-QTOF	splash10-00yi-3384900000-5ff39d1a01c5e5f40305	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Negative-QTOF	splash10-0002-9230000000-ad990e51186eeb05274a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Negative-QTOF	splash10-00di-0000900000-f58036728e79156be139	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Negative-QTOF	splash10-00di-0204900000-e781d489e0dcb8e59863	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Negative-QTOF	splash10-05gl-2942100000-984c625fca3772159305	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 10V, Positive-QTOF	splash10-0uxr-0000900000-2567ab7af274eae6707f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 20V, Positive-QTOF	splash10-0ufr-0000900000-afbddd271177367eb09c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Pigment Yellow 100 40V, Positive-QTOF	splash10-0a4i-5973000000-8a7ecff0a1fbc4ce975f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

FDB016852

KNApSAcK ID

Not Available

Chemspider ID

11325508

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

rw1131721

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. Pigment Yellow 100 (HMDB0037722)

MOL for HMDB0037722 (C.I. Pigment Yellow 100)

3D MOL for HMDB0037722 (C.I. Pigment Yellow 100)

3D SDF for HMDB0037722 (C.I. Pigment Yellow 100)

3D-SDF for HMDB0037722 (C.I. Pigment Yellow 100)

PDB for HMDB0037722 (C.I. Pigment Yellow 100)

3D PDB for HMDB0037722 (C.I. Pigment Yellow 100)

SMILES for HMDB0037722 (C.I. Pigment Yellow 100)

INCHI for HMDB0037722 (C.I. Pigment Yellow 100)

Structure for HMDB0037722 (C.I. Pigment Yellow 100)

3D Structure for HMDB0037722 (C.I. Pigment Yellow 100)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra