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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:33 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033393

Secondary Accession Numbers

HMDB33393

Metabolite Identification

Common Name

C.I. Food Black 2

Description

C.I. Food Black 2 belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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. Food Black 2.

Structure

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

  Mrv0541 05061307062D          

 48 52  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1118   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8427    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  2  0  0  0  0
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 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
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 29 21  1  0  0  0  0
 29 28  2  0  0  0  0
 30 22  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  2  0  0  0  0
 32 26  1  0  0  0  0
 45 15  1  0  0  0  0
 45 33  1  0  0  0  0
 45 34  2  0  0  0  0
 45 35  2  0  0  0  0
 46 16  1  0  0  0  0
 46 36  1  0  0  0  0
 46 37  2  0  0  0  0
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 47 23  1  0  0  0  0
 47 39  1  0  0  0  0
 47 40  2  0  0  0  0
 47 41  2  0  0  0  0
 48 24  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 44  2  0  0  0  0
M  END

HMDB0033393
     RDKit          3D
C.I. Food Black 2
 67 71  0  0  0  0  0  0  0  0999 V2000
   -8.3670    1.7167    2.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    1.0500    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4253   -1.1793    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 64  1  0
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 43 66  1  0
 48 67  1  0
M  END

  Mrv0541 05061307062D          

 48 52  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
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    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  2  0  0  0  0
 21 17  1  0  0  0  0
 22  8  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 23 20  2  0  0  0  0
 24 10  2  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  2  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  2  0  0  0  0
 30 22  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  2  0  0  0  0
 32 26  1  0  0  0  0
 45 15  1  0  0  0  0
 45 33  1  0  0  0  0
 45 34  2  0  0  0  0
 45 35  2  0  0  0  0
 46 16  1  0  0  0  0
 46 36  1  0  0  0  0
 46 37  2  0  0  0  0
 46 38  2  0  0  0  0
 47 23  1  0  0  0  0
 47 39  1  0  0  0  0
 47 40  2  0  0  0  0
 47 41  2  0  0  0  0
 48 24  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033393

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+

> <INCHI_KEY>
DUUHLAZWLLCPSP-DUJDKOHPSA-N

> <FORMULA>
C26H19N5O13S4

> <MOLECULAR_WEIGHT>
737.715

> <EXACT_MASS>
736.986218479

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79459765796423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.2004047311488772

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-4.088089868126771

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.754032435031472

> <JCHEM_PKA_STRONGEST_BASIC>
1.6589625647529322

> <JCHEM_POLAR_SURFACE_AREA>
313.16999999999996

> <JCHEM_REFRACTIVITY>
176.7677000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033393
     RDKit          3D
C.I. Food Black 2
 67 71  0  0  0  0  0  0  0  0999 V2000
   -8.3670    1.7167    2.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    1.0500    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    0.9701    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    0.3189    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.2601    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    0.8861    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -0.3897    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.4380    0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    0.3462   -0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.1385   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.3689    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.5625    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.2358    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.4513    0.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    0.1103    1.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -0.1090    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -1.1441    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -1.3081    2.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -0.4434    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976   -0.6572    2.3142 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.6000    0.6701    2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587   -1.2732    3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5885   -1.6294    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049    0.5965    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    0.7636    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    0.2654   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.5920   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.1041   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    1.3003   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.9456   -4.8548 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9590    2.9107   -5.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    2.7269   -4.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.6925   -5.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.9671   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.4602   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -0.9897   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.8145   -2.1897 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0483   -2.3996   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8901   -2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -3.0855   -1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -0.9208   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.2693   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856   -0.2256   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173    0.4303    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9586    0.5069    0.6649 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.4184   -0.2295   -0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915    1.9257    0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6839   -0.2075    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466    2.6006    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691    1.3126    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.4419    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.8571    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.6147    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -0.9600    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -1.8188    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -2.1177    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414   -1.9901    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115    1.3037    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    1.5984    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.4575   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    1.3523   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    0.6914   -6.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.1179   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -3.9510   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.3930   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079   -0.6993   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4253   -1.1793    2.0385 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
  5  7  1  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  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  1  0
 34 35  2  0
  7 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 44  2  1  0
 42  4  1  0
 35 10  1  0
 25 16  1  0
 35 26  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  6 52  1  0
 11 53  1  0
 12 54  1  0
 17 55  1  0
 18 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 34 63  1  0
 40 64  1  0
 41 65  1  0
 43 66  1  0
 48 67  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335  18.480   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       9.336  11.550   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.208  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.128  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.437  10.574   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.897   7.906   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  21.560   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.542  20.020   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.462  20.020   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.233  11.756   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.773  14.424   0.000  0.00  0.00           O+0
HETATM   45  S   UNK     0       6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   46  S   UNK     0       2.667   9.240   0.000  0.00  0.00           S+0
HETATM   47  S   UNK     0       8.002  20.020   0.000  0.00  0.00           S+0
HETATM   48  S   UNK     0      12.003  13.090   0.000  0.00  0.00           S+0
CONECT    1    3   14                                                       
CONECT    2    4   14                                                       
CONECT    3    1   15                                                       
CONECT    4    2   15                                                       
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    8   21                                                       
CONECT    8    7   22                                                       
CONECT    9   13   23                                                       
CONECT   10   13   24                                                       
CONECT   11   16   19                                                       
CONECT   12   18   20                                                       
CONECT   13    9   10   18                                                  
CONECT   14    1    2   28                                                  
CONECT   15    3    4   45                                                  
CONECT   16    5   11   46                                                  
CONECT   17    6   19   21                                                  
CONECT   18   12   13   26                                                  
CONECT   19   11   17   22                                                  
CONECT   20   12   23   27                                                  
CONECT   21    7   17   29                                                  
CONECT   22    8   19   30                                                  
CONECT   23    9   20   47                                                  
CONECT   24   10   25   48                                                  
CONECT   25   24   26   31                                                  
CONECT   26   18   25   32                                                  
CONECT   27   20                                                            
CONECT   28   14   29                                                       
CONECT   29   21   28                                                       
CONECT   30   22   31                                                       
CONECT   31   25   30                                                       
CONECT   32   26                                                            
CONECT   33   45                                                            
CONECT   34   45                                                            
CONECT   35   45                                                            
CONECT   36   46                                                            
CONECT   37   46                                                            
CONECT   38   46                                                            
CONECT   39   47                                                            
CONECT   40   47                                                            
CONECT   41   47                                                            
CONECT   42   48                                                            
CONECT   43   48                                                            
CONECT   44   48                                                            
CONECT   45   15   33   34   35                                             
CONECT   46   16   36   37   38                                             
CONECT   47   23   39   40   41                                             
CONECT   48   24   42   43   44                                             
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0033393
HETATM    1  N1  UNL     1      -8.367   1.717   2.844  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.602   1.050   1.863  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.222   0.970   1.918  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.464   0.319   0.961  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.097   0.260   1.049  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.505   0.886   2.146  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.345  -0.390   0.094  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.949  -0.438   0.205  1.00  0.00           N  
HETATM    9  N3  UNL     1      -1.124   0.346  -0.324  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.267   0.138  -0.098  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.772  -0.369   1.086  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.122  -0.562   1.283  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.012  -0.236   0.254  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.388  -0.451   0.501  1.00  0.00           N  
HETATM   15  N5  UNL     1       5.055   0.110   1.396  1.00  0.00           N  
HETATM   16  C10 UNL     1       6.434  -0.109   1.640  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.914  -1.144   2.400  1.00  0.00           C  
HETATM   18  C12 UNL     1       8.264  -1.308   2.603  1.00  0.00           C  
HETATM   19  C13 UNL     1       9.185  -0.443   2.053  1.00  0.00           C  
HETATM   20  S1  UNL     1      10.898  -0.657   2.314  1.00  0.00           S  
HETATM   21  O2  UNL     1      11.600   0.670   2.304  1.00  0.00           O  
HETATM   22  O3  UNL     1      11.159  -1.273   3.674  1.00  0.00           O  
HETATM   23  O4  UNL     1      11.588  -1.629   1.136  1.00  0.00           O  
HETATM   24  C14 UNL     1       8.705   0.597   1.289  1.00  0.00           C  
HETATM   25  C15 UNL     1       7.346   0.764   1.084  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.495   0.265  -0.910  1.00  0.00           C  
HETATM   27  C17 UNL     1       3.360   0.592  -1.933  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.905   1.104  -3.138  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.547   1.300  -3.340  1.00  0.00           C  
HETATM   30  S2  UNL     1       0.955   1.946  -4.855  1.00  0.00           S  
HETATM   31  O5  UNL     1       1.959   2.911  -5.455  1.00  0.00           O  
HETATM   32  O6  UNL     1      -0.309   2.727  -4.649  1.00  0.00           O  
HETATM   33  O7  UNL     1       0.632   0.693  -5.940  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.688   0.967  -2.302  1.00  0.00           C  
HETATM   35  C21 UNL     1       1.146   0.460  -1.111  1.00  0.00           C  
HETATM   36  C22 UNL     1      -4.020  -0.990  -0.972  1.00  0.00           C  
HETATM   37  S3  UNL     1      -3.113  -1.815  -2.190  1.00  0.00           S  
HETATM   38  O8  UNL     1      -4.048  -2.400  -3.211  1.00  0.00           O  
HETATM   39  O9  UNL     1      -2.177  -0.890  -2.939  1.00  0.00           O  
HETATM   40  O10 UNL     1      -2.230  -3.086  -1.491  1.00  0.00           O  
HETATM   41  C23 UNL     1      -5.393  -0.921  -1.044  1.00  0.00           C  
HETATM   42  C24 UNL     1      -6.125  -0.269  -0.083  1.00  0.00           C  
HETATM   43  C25 UNL     1      -7.486  -0.226  -0.195  1.00  0.00           C  
HETATM   44  C26 UNL     1      -8.217   0.430   0.773  1.00  0.00           C  
HETATM   45  S4  UNL     1      -9.959   0.507   0.665  1.00  0.00           S  
HETATM   46  O11 UNL     1     -10.418  -0.230  -0.550  1.00  0.00           O  
HETATM   47  O12 UNL     1     -10.391   1.926   0.565  1.00  0.00           O  
HETATM   48  O13 UNL     1     -10.684  -0.207   2.000  1.00  0.00           O  
HETATM   49  H1  UNL     1      -8.047   2.601   3.270  1.00  0.00           H  
HETATM   50  H2  UNL     1      -9.269   1.313   3.144  1.00  0.00           H  
HETATM   51  H3  UNL     1      -5.721   1.442   2.752  1.00  0.00           H  
HETATM   52  H4  UNL     1      -2.496   0.857   2.235  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.067  -0.615   1.867  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.510  -0.960   2.211  1.00  0.00           H  
HETATM   55  H7  UNL     1       6.188  -1.819   2.829  1.00  0.00           H  
HETATM   56  H8  UNL     1       8.650  -2.118   3.198  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.441  -1.990   1.428  1.00  0.00           H  
HETATM   58  H10 UNL     1       9.411   1.304   0.836  1.00  0.00           H  
HETATM   59  H11 UNL     1       6.984   1.598   0.472  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.416   0.458  -1.822  1.00  0.00           H  
HETATM   61  H13 UNL     1       3.619   1.352  -3.928  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.290   0.691  -6.664  1.00  0.00           H  
HETATM   63  H15 UNL     1      -0.361   1.118  -2.457  1.00  0.00           H  
HETATM   64  H16 UNL     1      -2.510  -3.951  -1.867  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.889  -1.393  -1.878  1.00  0.00           H  
HETATM   66  H18 UNL     1      -8.008  -0.699  -1.035  1.00  0.00           H  
HETATM   67  H19 UNL     1     -10.425  -1.179   2.038  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3   44
CONECT    3    4   51
CONECT    4    5    5   42
CONECT    5    6    7
CONECT    6   52
CONECT    7    8   36   36
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   11   35
CONECT   11   12   53
CONECT   12   13   13   54
CONECT   13   14   26
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   25
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   24
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   57
CONECT   24   25   25   58
CONECT   25   59
CONECT   26   27   27   35
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   29   30   34
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   62
CONECT   34   35   35   63
CONECT   36   37   41
CONECT   37   38   38   39   39
CONECT   37   40
CONECT   40   64
CONECT   41   42   42   65
CONECT   42   43
CONECT   43   44   44   66
CONECT   44   45
CONECT   45   46   46   47   47
CONECT   45   48
CONECT   48   67
END

HMDB0033393
     RDKit          3D
C.I. Food Black 2
 67 71  0  0  0  0  0  0  0  0999 V2000
   -8.3670    1.7167    2.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    1.0500    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    0.9701    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    0.3189    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.2601    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    0.8861    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -0.3897    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.4380    0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    0.3462   -0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.1385   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.3689    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.5625    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.2358    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.4513    0.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    0.1103    1.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -0.1090    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -1.1441    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -1.3081    2.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -0.4434    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976   -0.6572    2.3142 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.6000    0.6701    2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587   -1.2732    3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5885   -1.6294    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049    0.5965    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    0.7636    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    0.2654   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.5920   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.1041   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    1.3003   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.9456   -4.8548 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9590    2.9107   -5.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    2.7269   -4.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.6925   -5.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.9671   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.4602   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -0.9897   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.8145   -2.1897 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0483   -2.3996   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8901   -2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -3.0855   -1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -0.9208   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.2693   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856   -0.2256   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173    0.4303    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9586    0.5069    0.6649 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.4184   -0.2295   -0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915    1.9257    0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6839   -0.2075    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466    2.6006    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691    1.3126    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.4419    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.8571    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.6147    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -0.9600    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -1.8188    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -2.1177    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414   -1.9901    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115    1.3037    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    1.5984    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.4575   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    1.3523   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    0.6914   -6.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.1179   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -3.9510   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.3930   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079   -0.6993   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4253   -1.1793    2.0385 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
  5  7  1  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  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  1  0
 34 35  2  0
  7 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 44  2  1  0
 42  4  1  0
 35 10  1  0
 25 16  1  0
 35 26  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  6 52  1  0
 11 53  1  0
 12 54  1  0
 17 55  1  0
 18 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 34 63  1  0
 40 64  1  0
 41 65  1  0
 43 66  1  0
 48 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-amino-4-Hydroxy-3-[(7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ci	HMDB
Black 7984	HMDB
C.I. 27755	HMDB
C.I. 27775	HMDB
e 152	HMDB
FOOD Black 2	HMDB
6-Amino-4-hydroxy-3-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonate	Generator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonate	Generator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₂₆H₁₉N₅O₁₃S₄

Average Molecular Weight

737.715

Monoisotopic Molecular Weight

736.986218479

IUPAC Name

6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

CAS Registry Number

25738-38-9

SMILES

NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+

InChI Key

DUUHLAZWLLCPSP-DUJDKOHPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033393)
Cytoplasm (HMDB: HMDB0033393)

Source

Exogenous

Exogenous (HMDB: HMDB0033393)

Food

Food (HMDB: HMDB0033393)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033393)

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	0.018 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-2.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-4.8	ChemAxon
pKa (Strongest Basic)	1.66	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	313.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.77 m³·mol⁻¹	ChemAxon
Polarizability	69.79 Å³	ChemAxon
Number of Rings	5	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]+	252.463	30932474
DeepCCS	[M-H]-	250.567	30932474
DeepCCS	[M-2H]-	284.155	30932474
DeepCCS	[M+Na]+	258.218	30932474
AllCCS	[M+H]+	241.7	32859911
AllCCS	[M+H-H2O]+	241.3	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.1	32859911
AllCCS	[M-H]-	220.8	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	223.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Black 2	NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O	9253.3	Standard polar	33892256
C.I. Food Black 2	NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O	4122.1	Standard non polar	33892256
C.I. Food Black 2	NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O	7315.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Black 2,2TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6691.7	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6118.1	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=CC=C(/N=N/C3=C(S(=O)(=O)O[Si](C)(C)C)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C2=C1	6687.0	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #10	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=CC=C(/N=N/C3=C(S(=O)(=O)O[Si](C)(C)C)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C2=C1	6183.0	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #11	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O[Si](C)(C)C)C(N)=CC4=C3O)C2=C1	6627.1	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #11	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O[Si](C)(C)C)C(N)=CC4=C3O)C2=C1	6180.6	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #12	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6883.3	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #12	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6216.7	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)C(O)=C2C=C1N	6714.6	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)C(O)=C2C=C1N	6201.0	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #14	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C1S(=O)(=O)O	6967.4	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #14	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C1S(=O)(=O)O	6263.7	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #15	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O[Si](C)(C)C	6946.8	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #15	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O[Si](C)(C)C	6230.3	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #16	C[Si](C)(C)N(C1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O)[Si](C)(C)C	6938.6	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #16	C[Si](C)(C)N(C1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O)[Si](C)(C)C	6324.4	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6691.5	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6115.2	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #3	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6766.6	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #3	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N)C=C12	6162.6	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N)C=C12	6722.6	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)C3=CC=C(S(=O)(=O)O)C=C23)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N)C=C12	6125.3	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #5	C[Si](C)(C)NC1=CC2=C(O[Si](C)(C)C)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6976.3	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #5	C[Si](C)(C)NC1=CC2=C(O[Si](C)(C)C)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6160.7	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O[Si](C)(C)C)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1	6691.4	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O[Si](C)(C)C)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1	6206.4	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O[Si](C)(C)C)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1	6635.0	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O[Si](C)(C)C)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1	6195.8	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	6602.2	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #8	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	6180.5	Standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #9	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6874.8	Semi standard non polar	33892256
C.I. Food Black 2,2TMS,isomer #9	C[Si](C)(C)NC1=CC2=C(O)C(/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)C4=CC=C(S(=O)(=O)O)C=C34)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O	6216.7	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. Food Black 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0420219200-7b6e32d0d6be477897d3	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	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. Food Black 2 10V, Positive-QTOF	splash10-0670-0000014900-70b96f67b4bf7063cad2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 20V, Positive-QTOF	splash10-0a6r-0000049100-2451cbe98521397e3230	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 40V, Positive-QTOF	splash10-004i-0010291000-e8c5029b97847e38901d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 10V, Negative-QTOF	splash10-000i-0100104900-d0b7379f16a983bf4c5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 20V, Negative-QTOF	splash10-05n0-1211539200-166cf6cd22dba4fbcebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 40V, Negative-QTOF	splash10-053i-4903311000-11de868790940e3eb292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 10V, Negative-QTOF	splash10-000i-0000000900-45d188b3e17a7d56f97c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 20V, Negative-QTOF	splash10-000i-0500202900-2b73f59f3828f1a7af25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 40V, Negative-QTOF	splash10-00di-3300091000-a01df2f82b224f649726	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 10V, Positive-QTOF	splash10-000i-0000000900-2f7461c2f7287ffd1525	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 20V, Positive-QTOF	splash10-0a4i-0012749500-160c21a2ed73d1f40cf2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 2 40V, Positive-QTOF	splash10-0fi9-0163092000-5e38fe4d3d7d2204ede8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011426

KNApSAcK ID

Not Available

Chemspider ID

14306907

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. Food Black 2 (HMDB0033393)

MOL for HMDB0033393 (C.I. Food Black 2)

3D MOL for HMDB0033393 (C.I. Food Black 2)

3D SDF for HMDB0033393 (C.I. Food Black 2)

3D-SDF for HMDB0033393 (C.I. Food Black 2)

PDB for HMDB0033393 (C.I. Food Black 2)

3D PDB for HMDB0033393 (C.I. Food Black 2)

SMILES for HMDB0033393 (C.I. Food Black 2)

INCHI for HMDB0033393 (C.I. Food Black 2)

Structure for HMDB0033393 (C.I. Food Black 2)

3D Structure for HMDB0033393 (C.I. Food Black 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra