Hmdb loader

Showing metabocard for Sudan III (HMDB0258559)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:11:36 UTC
Update Date2021-09-26 23:15:32 UTC
HMDB IDHMDB0258559
Secondary Accession NumbersNone
Metabolite Identification
Common NameSudan III
DescriptionSudan III, also known as c.i. 26100 or solvent red 23, belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review a significant number of articles have been published on Sudan III. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sudan iii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sudan III is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258559 (Sudan III)


  Mrv1652309112122112D          

 27 30  0  0  0  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 12  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258559 (Sudan III)

HMDB0258559
     RDKit          3D
Sudan III
 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.5542   -2.7708   -1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.7589   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -1.9347   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -0.9157   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    0.3144    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9494    1.3348    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    2.5453    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    2.7550    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.7153    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    0.4843    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -0.5454   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2585   -0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.9736    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.7027    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.5963    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.3816    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.2395    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.0282    0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.6138   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -0.2512   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802   -0.8134    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1025   -0.4413    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.4618    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    1.0311   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.6633   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.6504   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.4285   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.6180   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -2.8950   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.0851   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    1.1943    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384    3.3762    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    3.6733    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.8445    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.4743    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -2.0884    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -1.5124    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953   -0.8824    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484    0.7581    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    1.7440   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    1.1024   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.5406   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1070   -0.7116 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  2  0
 11  2  1  0
 27 14  1  0
 10  5  1  0
 25 20  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 15 35  1  0
 16 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END
Download

3D SDF for HMDB0258559 (Sudan III)


  Mrv1652309112122112D          

 27 30  0  0  0  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 12  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258559

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H

> <INCHI_KEY>
FHNINJWBTRXEBC-UHFFFAOYSA-N

> <FORMULA>
C22H16N4O

> <MOLECULAR_WEIGHT>
352.397

> <EXACT_MASS>
352.132411151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17145256921951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalen-2-ol

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
7.4709445976666675

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33552193165185

> <JCHEM_PKA_STRONGEST_BASIC>
0.22391273958478197

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
113.12710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258559 (Sudan III)

HMDB0258559
     RDKit          3D
Sudan III
 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.5542   -2.7708   -1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.7589   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -1.9347   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -0.9157   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    0.3144    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9494    1.3348    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    2.5453    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    2.7550    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.7153    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    0.4843    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -0.5454   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2585   -0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.9736    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.7027    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.5963    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.3816    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.2395    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.0282    0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.6138   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -0.2512   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802   -0.8134    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1025   -0.4413    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.4618    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    1.0311   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.6633   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.6504   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.4285   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.6180   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -2.8950   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.0851   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    1.1943    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384    3.3762    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    3.6733    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.8445    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.4743    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -2.0884    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -1.5124    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953   -0.8824    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484    0.7581    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    1.7440   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    1.1024   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.5406   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1070   -0.7116 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  2  0
 11  2  1  0
 27 14  1  0
 10  5  1  0
 25 20  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 15 35  1  0
 16 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END
Download

PDB for HMDB0258559 (Sudan III)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   17                                                  
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END
Download

3D PDB for HMDB0258559 (Sudan III)

COMPND    HMDB0258559
HETATM    1  O1  UNL     1      -3.554  -2.771  -1.182  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.395  -1.759  -0.789  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.776  -1.935  -0.777  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.615  -0.916  -0.382  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.107   0.314   0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.949   1.335   0.412  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.416   2.545   0.801  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.051   2.755   0.802  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.237   1.715   0.400  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.731   0.484   0.002  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.901  -0.545  -0.397  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.494  -0.258  -0.372  1.00  0.00           N  
HETATM   13  N2  UNL     1      -1.737  -0.974   0.353  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.341  -0.703   0.389  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.509  -1.596   1.042  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.867  -1.382   1.106  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.388  -0.240   0.499  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.784   0.028   0.538  1.00  0.00           N  
HETATM   19  N4  UNL     1       4.627  -0.614  -0.131  1.00  0.00           N  
HETATM   20  C15 UNL     1       5.993  -0.251  -0.007  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.780  -0.813   1.004  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.102  -0.441   1.098  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.617   0.462   0.211  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.846   1.031  -0.801  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.522   0.663  -0.901  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.548   0.650  -0.149  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.175   0.429  -0.212  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.560  -2.618  -1.182  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.172  -2.895  -1.088  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.689  -1.085  -0.384  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.015   1.194   0.419  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.038   3.376   1.120  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.589   3.673   1.094  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.159   1.845   0.388  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.072  -2.474   1.503  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.506  -2.088   1.617  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.292  -1.512   1.653  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.695  -0.882   1.880  1.00  0.00           H  
HETATM   39  H12 UNL     1       9.648   0.758   0.277  1.00  0.00           H  
HETATM   40  H13 UNL     1       8.240   1.744  -1.506  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.910   1.102  -1.689  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.908   1.541  -0.629  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.503   1.107  -0.712  1.00  0.00           H  
CONECT    1    2   28
CONECT    2    3    3   11
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   10
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   26
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   37
CONECT   22   23   23   38
CONECT   23   24   39
CONECT   24   25   25   40
CONECT   25   41
CONECT   26   27   27   42
CONECT   27   43
END
Download

SMILES for HMDB0258559 (Sudan III)

OC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C1
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INCHI for HMDB0258559 (Sudan III)

InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(4-(Phenylazo)phenylazo)-2-naphtholChEBI
Benzeneazobenzeneazo-beta-naphtholChEBI
C.I. 26100ChEBI
Solvent red 23ChEBI
Sudan 3ChEBI
Sudan red BKChEBI
Benzeneazobenzeneazo-b-naphtholGenerator
Benzeneazobenzeneazo-β-naphtholGenerator
D And C red #17MeSH
D.C. red no 17MeSH
Chemical FormulaC22H16N4O
Average Molecular Weight352.397
Monoisotopic Molecular Weight352.132411151
IUPAC Name1-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalen-2-ol
Traditional Name1-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalen-2-ol
CAS Registry NumberNot Available
SMILES
OC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H
InChI KeyFHNINJWBTRXEBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • 2-naphthol
  • Naphthalene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Azo compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.01ALOGPS
logP7.47ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.34ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity113.13 m³·mol⁻¹ChemAxon
Polarizability39.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.81730932474
DeepCCS[M-H]-179.45930932474
DeepCCS[M-2H]-213.55930932474
DeepCCS[M+Na]+188.78730932474
AllCCS[M+H]+184.732859911
AllCCS[M+H-H2O]+182.032859911
AllCCS[M+NH4]+187.132859911
AllCCS[M+Na]+187.932859911
AllCCS[M-H]-159.732859911
AllCCS[M+Na-2H]-157.132859911
AllCCS[M+HCOO]-154.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sudan IIIOC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C14547.4Standard polar33892256
Sudan IIIOC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C13324.0Standard non polar33892256
Sudan IIIOC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C13514.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sudan III GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-1914000000-e57d5e2e490f60640eef2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sudan III GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sudan III GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sudan III GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21159416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSudan III
METLIN IDNot Available
PubChem Compound62331
PDB IDNot Available
ChEBI ID82535
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1284861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]