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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:00 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033384

Secondary Accession Numbers

HMDB33384

Metabolite Identification

Common Name

C.I. Direct Red 45

Description

C.I. Direct Red 45 belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on C.I. Direct Red 45.

Structure

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


  Mrv0541 05061307052D          

 37 41  0  0  0  0            999 V2000
    4.1401   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -4.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -5.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -6.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -4.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -8.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -7.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -8.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -6.3192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -7.7952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -7.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 23 13  2  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 35 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 20  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  2  0  0  0  0
 36 31  2  0  0  0  0
 37 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END

HMDB0033384
     RDKit          3D
C.I. Direct Red 45
 54 58  0  0  0  0  0  0  0  0999 V2000
    9.7209    1.3330   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    1.3596   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917    2.4514   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.5461   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.4811   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4491   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.3993   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.1485   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.0514   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.7360   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.4658   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.7755    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.1424   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.1121   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.4942    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.2853    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    1.0757    2.0762 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.3343    0.0675    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    2.0114    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0527    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -0.5770   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893   -0.8077   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276   -1.6709   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687   -2.3056   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188   -2.0754   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -1.2159   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.9741   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -1.5925   -1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3685    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0579    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -0.6350    0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.3810    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    0.3162    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1365    0.8685 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3468   -0.8214    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -1.7271    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -2.2843   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316    2.1900   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683    1.4942    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678    0.3945   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    3.2921   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    3.4593   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    2.0017   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    1.4801   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    1.1687    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.5162    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1382   -0.3413    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0934   -1.8589   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149   -2.9858   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -2.5386   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.4190   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -2.3346    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.7704    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296   -1.9272   -1.0740 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  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 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
 27 28  1  0
 11 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 33  2  1  0
 32  5  1  0
 30  8  1  0
 27 14  1  0
 26 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  9 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 37 54  1  0
M  END


  Mrv0541 05061307052D          

 37 41  0  0  0  0            999 V2000
    4.1401   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -4.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -5.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -6.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -4.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -8.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -7.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -8.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -6.3192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -7.7952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -7.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 23 13  2  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 35 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 20  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  2  0  0  0  0
 36 31  2  0  0  0  0
 37 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033384

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+

> <INCHI_KEY>
NAXWWTPJXAIEJE-CYYJNZCTSA-N

> <FORMULA>
C24H17N3O7S3

> <MOLECULAR_WEIGHT>
555.603

> <EXACT_MASS>
555.022861983

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
55.703546746077905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.5862538527125125

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2015011491605803

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2914536199991016

> <JCHEM_PKA_STRONGEST_BASIC>
1.6981423741908688

> <JCHEM_POLAR_SURFACE_AREA>
166.57999999999998

> <JCHEM_REFRACTIVITY>
151.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033384
     RDKit          3D
C.I. Direct Red 45
 54 58  0  0  0  0  0  0  0  0999 V2000
    9.7209    1.3330   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    1.3596   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917    2.4514   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.5461   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.4811   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4491   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.3993   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.1485   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.0514   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.7360   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.4658   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.7755    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.1424   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.1121   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.4942    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.2853    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    1.0757    2.0762 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.3343    0.0675    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    2.0114    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0527    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -0.5770   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893   -0.8077   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276   -1.6709   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687   -2.3056   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188   -2.0754   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -1.2159   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.9741   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -1.5925   -1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3685    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0579    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -0.6350    0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.3810    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    0.3162    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1365    0.8685 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3468   -0.8214    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -1.7271    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -2.2843   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316    2.1900   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683    1.4942    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678    0.3945   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    3.2921   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    3.4593   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    2.0017   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    1.4801   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    1.1687    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.5162    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1382   -0.3413    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0934   -1.8589   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149   -2.9858   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -2.5386   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.4190   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -2.3346    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.7704    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296   -1.9272   -1.0740 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  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 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
 27 28  1  0
 11 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 33  2  1  0
 32  5  1  0
 30  8  1  0
 27 14  1  0
 26 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  9 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 37 54  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       7.728 -12.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.503 -10.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.733  -9.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.733 -11.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.193  -9.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.394  -9.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.953  -9.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.953 -11.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.493  -9.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.493 -11.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.061  -9.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.883 -13.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.394 -11.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.183 -10.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.263 -10.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.193 -11.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.423 -10.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.727  -9.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.113 -11.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.423 -13.217   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.883 -10.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.727 -11.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.061 -12.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.357 -10.550   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.263  -9.304   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -4.803 -10.550   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -5.573 -11.884   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -7.113  -9.216   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.963 -15.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.526 -13.781   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.859 -15.321   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.061 -15.170   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.521 -13.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.601 -13.630   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       2.263 -11.796   0.000  0.00  0.00           S+0
HETATM   36  S   UNK     0     -10.193 -14.551   0.000  0.00  0.00           S+0
HETATM   37  S   UNK     0       5.061 -13.630   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3   17                                                       
CONECT    6   11   13                                                       
CONECT    7    9   14                                                       
CONECT    8   10   14                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11    6   18                                                       
CONECT   12   19   20                                                       
CONECT   13    1    6   23                                                  
CONECT   14    7    8   24                                                  
CONECT   15    9   10   26                                                  
CONECT   16    4   17   20                                                  
CONECT   17    5   16   21                                                  
CONECT   18   11   22   25                                                  
CONECT   19   12   21   27                                                  
CONECT   20   12   16   36                                                  
CONECT   21   17   19   28                                                  
CONECT   22   18   23   35                                                  
CONECT   23   13   22   37                                                  
CONECT   24   14   25   35                                                  
CONECT   25   18   24                                                       
CONECT   26   15   27                                                       
CONECT   27   19   26                                                       
CONECT   28   21                                                            
CONECT   29   36                                                            
CONECT   30   36                                                            
CONECT   31   36                                                            
CONECT   32   37                                                            
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   22   24                                                       
CONECT   36   20   29   30   31                                             
CONECT   37   23   32   33   34                                             
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0033384
HETATM    1  C1  UNL     1       9.721   1.333  -0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.249   1.360  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.592   2.451  -0.730  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.248   2.546  -0.863  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.423   1.481  -0.456  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.121   1.449  -0.531  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.455   0.399  -0.120  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.998   0.148  -0.111  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.090   1.051  -0.567  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.271   0.736  -0.523  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.732  -0.466  -0.031  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.135  -0.775   0.008  1.00  0.00           N  
HETATM   13  N3  UNL     1      -2.994   0.142  -0.165  1.00  0.00           N  
HETATM   14  C11 UNL     1      -4.409  -0.112  -0.136  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.223   0.494   0.799  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.575   0.285   0.868  1.00  0.00           C  
HETATM   17  S1  UNL     1      -7.593   1.076   2.076  1.00  0.00           S  
HETATM   18  O1  UNL     1      -8.334   0.068   2.888  1.00  0.00           O  
HETATM   19  O2  UNL     1      -8.568   2.011   1.377  1.00  0.00           O  
HETATM   20  O3  UNL     1      -6.600   2.053   3.029  1.00  0.00           O  
HETATM   21  C14 UNL     1      -7.133  -0.577  -0.050  1.00  0.00           C  
HETATM   22  C15 UNL     1      -8.489  -0.808  -0.006  1.00  0.00           C  
HETATM   23  C16 UNL     1      -9.028  -1.671  -0.931  1.00  0.00           C  
HETATM   24  C17 UNL     1      -8.269  -2.306  -1.887  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.919  -2.075  -1.930  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.355  -1.216  -1.016  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.987  -0.974  -1.049  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.193  -1.592  -1.994  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.202  -1.369   0.427  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.555  -1.058   0.384  1.00  0.00           C  
HETATM   31  S2  UNL     1       4.721  -0.635   0.417  1.00  0.00           S  
HETATM   32  C23 UNL     1       6.051   0.381   0.066  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.441   0.316   0.190  1.00  0.00           C  
HETATM   34  S3  UNL     1       8.115  -1.136   0.868  1.00  0.00           S  
HETATM   35  O5  UNL     1       9.347  -0.821   1.661  1.00  0.00           O  
HETATM   36  O6  UNL     1       7.112  -1.727   1.837  1.00  0.00           O  
HETATM   37  O7  UNL     1       8.459  -2.284  -0.295  1.00  0.00           O  
HETATM   38  H1  UNL     1      10.132   2.190  -0.670  1.00  0.00           H  
HETATM   39  H2  UNL     1      10.068   1.494   0.961  1.00  0.00           H  
HETATM   40  H3  UNL     1      10.168   0.395  -0.484  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.221   3.292  -1.052  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.835   3.459  -1.289  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.446   2.002  -0.956  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.968   1.480  -0.895  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.782   1.169   1.516  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.883   1.516   3.435  1.00  0.00           H  
HETATM   47  H10 UNL     1      -9.138  -0.341   0.718  1.00  0.00           H  
HETATM   48  H11 UNL     1     -10.093  -1.859  -0.905  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.715  -2.986  -2.610  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.272  -2.539  -2.651  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.202  -1.419  -2.020  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.134  -2.335   0.825  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.295  -1.770   0.746  1.00  0.00           H  
HETATM   54  H17 UNL     1       8.930  -1.927  -1.074  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   33
CONECT    3    4   41
CONECT    4    5    5   42
CONECT    5    6   32
CONECT    6    7    7
CONECT    7    8   31
CONECT    8    9    9   30
CONECT    9   10   43
CONECT   10   11   11   44
CONECT   11   12   29
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   45
CONECT   16   17   21   21
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   46
CONECT   21   22   26
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   50
CONECT   26   27   27
CONECT   27   28
CONECT   28   51
CONECT   29   30   30   52
CONECT   30   53
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   36   36
CONECT   34   37
CONECT   37   54
END

HMDB0033384
     RDKit          3D
C.I. Direct Red 45
 54 58  0  0  0  0  0  0  0  0999 V2000
    9.7209    1.3330   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    1.3596   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917    2.4514   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.5461   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.4811   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.4491   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.3993   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.1485   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.0514   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.7360   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.4658   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.7755    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.1424   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.1121   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.4942    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.2853    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    1.0757    2.0762 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.3343    0.0675    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    2.0114    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    2.0527    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -0.5770   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893   -0.8077   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276   -1.6709   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687   -2.3056   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188   -2.0754   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -1.2159   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.9741   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -1.5925   -1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3685    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0579    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -0.6350    0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.3810    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    0.3162    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1365    0.8685 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3468   -0.8214    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -1.7271    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -2.2843   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316    2.1900   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683    1.4942    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678    0.3945   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    3.2921   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    3.4593   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    2.0017   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    1.4801   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    1.1687    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.5162    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1382   -0.3413    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0934   -1.8589   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149   -2.9858   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -2.5386   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.4190   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -2.3346    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.7704    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296   -1.9272   -1.0740 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  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 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
 27 28  1  0
 11 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 33  2  1  0
 32  5  1  0
 30  8  1  0
 27 14  1  0
 26 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  9 43  1  0
 10 44  1  0
 15 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 37 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-[(1-Hydroxy-4-sulfO-2-naphthalenyl)azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid, 9ci	HMDB
C.I. 14780	HMDB
C.I. FOOD red 13	HMDB
Trisubstituted 4-anilinoquinoline, 28	HMDB
2-{4-[(e)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate	Generator
2-{4-[(e)-2-(1-hydroxy-4-sulphonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulphonate	Generator
2-{4-[(e)-2-(1-hydroxy-4-sulphonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulphonic acid	Generator

Chemical Formula

C₂₄H₁₇N₃O₇S₃

Average Molecular Weight

555.603

Monoisotopic Molecular Weight

555.022861983

IUPAC Name

2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid

Traditional Name

2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid

CAS Registry Number

25188-09-4

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+

InChI Key

NAXWWTPJXAIEJE-CYYJNZCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
1-naphthol
Arylsulfonic acid or derivatives
1,3-benzothiazole
1-sulfo,2-unsubstituted aromatic compound
Monocyclic benzene moiety
Azole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Thiazole
Sulfonyl
Azo compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033384)
Cytoplasm (HMDB: HMDB0033384)

Source

Exogenous

Food

Food (HMDB: HMDB0033384)

Not Available

Nutrient (HMDB: HMDB0033384)

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	0.003 g/L	ALOGPS
logP	0.74	ALOGPS
logP	1.59	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	166.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	151.27 m³·mol⁻¹	ChemAxon
Polarizability	55.7 Å³	ChemAxon
Number of Rings	5	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]+	207.473	30932474
DeepCCS	[M-H]-	205.158	30932474
DeepCCS	[M-2H]-	238.397	30932474
DeepCCS	[M+Na]+	213.286	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	219.2	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.4	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Direct Red 45	CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	7831.9	Standard polar	33892256
C.I. Direct Red 45	CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	3526.0	Standard non polar	33892256
C.I. Direct Red 45	CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O	5221.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Direct Red 45,1TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O	5422.3	Semi standard non polar	33892256
C.I. Direct Red 45,1TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O	5348.0	Semi standard non polar	33892256
C.I. Direct Red 45,1TMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5347.7	Semi standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O	5234.7	Semi standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O	4785.7	Standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5248.6	Semi standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4760.7	Standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5174.8	Semi standard non polar	33892256
C.I. Direct Red 45,2TMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4788.5	Standard non polar	33892256
C.I. Direct Red 45,3TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5159.5	Semi standard non polar	33892256
C.I. Direct Red 45,3TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4850.2	Standard non polar	33892256
C.I. Direct Red 45,1TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O	5654.2	Semi standard non polar	33892256
C.I. Direct Red 45,1TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O	5566.0	Semi standard non polar	33892256
C.I. Direct Red 45,1TBDMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5562.1	Semi standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O	5649.8	Semi standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O	5262.7	Standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5651.4	Semi standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5214.8	Standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5579.9	Semi standard non polar	33892256
C.I. Direct Red 45,2TBDMS,isomer #3	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5277.5	Standard non polar	33892256
C.I. Direct Red 45,3TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5721.8	Semi standard non polar	33892256
C.I. Direct Red 45,3TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C(/N=N/C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C5C=CC=CC5=C4O[Si](C)(C)C(C)(C)C)C=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5571.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0296520000-9b9bade2b82ffb716bb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (1 TMS) - 70eV, Positive	splash10-00re-3195151000-9b94ae03e0422948abe4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS ("C.I. Direct Red 45,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Direct Red 45 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	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. Direct Red 45 10V, Positive-QTOF	splash10-0a4r-0011290000-880d3e2c85b480e95081	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 20V, Positive-QTOF	splash10-00di-0242960000-26750d7c2bc2f78d74a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 40V, Positive-QTOF	splash10-0006-0129200000-266736487577319dd4d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 10V, Negative-QTOF	splash10-0udi-1022190000-6e2b84b5289313e6ff75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 20V, Negative-QTOF	splash10-0fl9-4554950000-9226591ad3367d57456d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 40V, Negative-QTOF	splash10-00kr-3494000000-0e58f5208d37c66619ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 10V, Positive-QTOF	splash10-0a4i-0000090000-54ad25febe46eb89109d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 20V, Positive-QTOF	splash10-0ab9-0015950000-2e043f420fef25cd3f88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 40V, Positive-QTOF	splash10-0600-1238910000-ec817282154e980bbf2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 10V, Negative-QTOF	splash10-0udi-0000090000-d0a69981db21f26ea78b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 20V, Negative-QTOF	splash10-0udi-2000090000-3b62e4284cdaeb52036d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Direct Red 45 40V, Negative-QTOF	splash10-001i-9014210000-f631fc5644b98270a1ac	2021-09-22	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

FDB011414

KNApSAcK ID

Not Available

Chemspider ID

20130499

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. Direct Red 45 (HMDB0033384)

MOL for HMDB0033384 (C.I. Direct Red 45)

3D MOL for HMDB0033384 (C.I. Direct Red 45)

3D SDF for HMDB0033384 (C.I. Direct Red 45)

3D-SDF for HMDB0033384 (C.I. Direct Red 45)

PDB for HMDB0033384 (C.I. Direct Red 45)

3D PDB for HMDB0033384 (C.I. Direct Red 45)

SMILES for HMDB0033384 (C.I. Direct Red 45)

INCHI for HMDB0033384 (C.I. Direct Red 45)

Structure for HMDB0033384 (C.I. Direct Red 45)

3D Structure for HMDB0033384 (C.I. Direct Red 45)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra