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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:17 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033389

Secondary Accession Numbers

HMDB33389

Metabolite Identification

Common Name

C.I. Food Black 1

Description

C.I. Food Black 1 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 1.

Structure

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


  Mrv0541 02241217392D          

 51 55  0  0  0  0            999 V2000
   -1.7838    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -5.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.7418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    5.6281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    5.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    6.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    4.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 46  2  0  0  0  0
 39 47  2  0  0  0  0
 39 48  1  0  0  0  0
 40 49  2  0  0  0  0
 40 50  2  0  0  0  0
 40 51  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END

HMDB0033389
     RDKit          3D
C.I. Food Black 1
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.5692   -5.0513   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.7382   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078   -3.8059   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656   -2.5502   -0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -1.2448   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -1.0502   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    0.2309   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.3225   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    2.9408   -0.4610 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.2470    3.7628   -1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    2.8446   -0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804    3.7258    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    1.1669   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    2.2787   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.1390    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    3.6101    0.4570 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5624    3.6114   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    3.5655    1.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.9645    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.9024    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.7024    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3919   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.1450   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.8807   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -1.1827   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.5179   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.8876   -0.8489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.6365   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.9039   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -2.9527   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918   -3.2333   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -2.4473   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420   -2.8044   -1.4274 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.9542   -3.3978   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -1.5461   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441   -3.8774   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -1.3727   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.1301    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.4761    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    1.1553    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.1602    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    2.5205    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.8191    2.9984 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6319    3.9264    4.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.5038    3.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.2631    2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.8433    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.8358    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.2203    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.4510    0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.1286   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -4.8939   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -5.3489    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346   -5.8348   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -2.7103   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -1.8820   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023    0.3473   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    3.0323    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    3.2670   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    5.5137    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.4204   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -1.9709   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -3.5723   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622   -4.0525   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283   -3.4410    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065   -0.7657    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7381    0.8836    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.7054    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    5.0893    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.0978    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.5477    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  1  0
 37 38  2  0
 26 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
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 43 45  2  0
 43 46  1  0
 42 47  1  0
 47 48  2  0
 20 49  1  0
 49 50  1  0
 49 51  2  0
 51  5  1  0
 51 13  1  0
 48 23  1  0
 38 29  1  0
 48 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
 12 58  1  0
 14 59  1  0
 19 60  1  0
 24 61  1  0
 25 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 41 69  1  0
 46 70  1  0
 47 71  1  0
 50 72  1  0
M  END


  Mrv0541 02241217392D          

 51 55  0  0  0  0            999 V2000
   -1.7838    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033389

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+

> <INCHI_KEY>
RXERRVKLABZRCU-CJQWSLHQSA-N

> <FORMULA>
C28H21N5O14S4

> <MOLECULAR_WEIGHT>
779.751

> <EXACT_MASS>
778.996783165

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.93218524846884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-3.966006436659923

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-3.3840873119851658

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.623424403156849

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3681320511020524

> <JCHEM_POLAR_SURFACE_AREA>
316.24999999999994

> <JCHEM_REFRACTIVITY>
186.93030000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033389
     RDKit          3D
C.I. Food Black 1
 72 76  0  0  0  0  0  0  0  0999 V2000
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 50 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.330   9.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.330   8.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.996   7.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666   8.196   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   9.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.996  10.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.996   5.886   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666   5.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.663   5.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.663   7.425   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.666   3.577   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.663   2.806   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.663   1.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666   0.491   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.666  -1.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.663  -1.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001  -1.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   0.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.335  -1.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666  -1.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.666   0.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.335   1.264   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.663  -3.363   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.666  -4.134   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.666  -5.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.663  -6.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.663  -7.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.666  -8.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.996  -7.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.996  -6.449   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -0.666 -10.303   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       0.876 -10.303   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.666 -11.844   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.207 -10.303   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       6.002   1.264   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0       7.335   2.032   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.773  -0.074   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.231   2.597   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       2.001   5.118   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0       0.663  10.506   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      -3.330   5.118   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -4.666   7.425   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.999   8.196   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.335   7.425   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.999   9.737   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.770   6.451   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.335   4.345   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.228   3.780   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.100  11.844   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.001  11.279   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.441   9.172   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   40                                                  
CONECT    6    1    5                                                       
CONECT    7    3    8   41                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   39                                                  
CONECT   10    4    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   13   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   18   21                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   25   29                                                       
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   21   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    9   46   47   48                                             
CONECT   40    5   49   50   51                                             
CONECT   41    7                                                            
CONECT   42    2   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   39                                                            
CONECT   47   39                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50   40                                                            
CONECT   51   40                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0033389
HETATM    1  C1  UNL     1      -5.569  -5.051  -0.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.301  -3.738  -0.292  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.508  -3.806  -0.112  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.566  -2.550  -0.411  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.095  -1.245  -0.351  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.450  -1.050  -0.559  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.951   0.231  -0.586  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.152   1.323  -0.414  1.00  0.00           C  
HETATM    9  S1  UNL     1      -7.852   2.941  -0.461  1.00  0.00           S  
HETATM   10  O2  UNL     1      -7.247   3.763  -1.564  1.00  0.00           O  
HETATM   11  O3  UNL     1      -9.315   2.845  -0.712  1.00  0.00           O  
HETATM   12  O4  UNL     1      -7.580   3.726   1.003  1.00  0.00           O  
HETATM   13  C7  UNL     1      -5.807   1.167  -0.206  1.00  0.00           C  
HETATM   14  C8  UNL     1      -5.018   2.279  -0.019  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.660   2.139   0.210  1.00  0.00           C  
HETATM   16  S2  UNL     1      -2.742   3.610   0.457  1.00  0.00           S  
HETATM   17  O5  UNL     1      -1.562   3.611  -0.460  1.00  0.00           O  
HETATM   18  O6  UNL     1      -2.196   3.566   1.880  1.00  0.00           O  
HETATM   19  O7  UNL     1      -3.707   4.964   0.278  1.00  0.00           O  
HETATM   20  C10 UNL     1      -3.105   0.902   0.252  1.00  0.00           C  
HETATM   21  N2  UNL     1      -1.703   0.702   0.469  1.00  0.00           N  
HETATM   22  N3  UNL     1      -0.914   0.392  -0.422  1.00  0.00           N  
HETATM   23  C11 UNL     1       0.457   0.145  -0.460  1.00  0.00           C  
HETATM   24  C12 UNL     1       0.877  -0.881  -1.329  1.00  0.00           C  
HETATM   25  C13 UNL     1       2.215  -1.183  -1.423  1.00  0.00           C  
HETATM   26  C14 UNL     1       3.180  -0.518  -0.695  1.00  0.00           C  
HETATM   27  N4  UNL     1       4.523  -0.888  -0.849  1.00  0.00           N  
HETATM   28  N5  UNL     1       5.169  -1.637  -0.061  1.00  0.00           N  
HETATM   29  C15 UNL     1       6.530  -1.904  -0.379  1.00  0.00           C  
HETATM   30  C16 UNL     1       6.883  -2.953  -1.207  1.00  0.00           C  
HETATM   31  C17 UNL     1       8.192  -3.233  -1.530  1.00  0.00           C  
HETATM   32  C18 UNL     1       9.200  -2.447  -1.018  1.00  0.00           C  
HETATM   33  S3  UNL     1      10.842  -2.804  -1.427  1.00  0.00           S  
HETATM   34  O8  UNL     1      10.954  -3.398  -2.803  1.00  0.00           O  
HETATM   35  O9  UNL     1      11.691  -1.546  -1.438  1.00  0.00           O  
HETATM   36  O10 UNL     1      11.544  -3.877  -0.336  1.00  0.00           O  
HETATM   37  C19 UNL     1       8.892  -1.373  -0.174  1.00  0.00           C  
HETATM   38  C20 UNL     1       7.569  -1.130   0.122  1.00  0.00           C  
HETATM   39  C21 UNL     1       2.729   0.476   0.142  1.00  0.00           C  
HETATM   40  C22 UNL     1       3.682   1.155   0.882  1.00  0.00           C  
HETATM   41  C23 UNL     1       3.283   2.160   1.736  1.00  0.00           C  
HETATM   42  C24 UNL     1       1.946   2.520   1.883  1.00  0.00           C  
HETATM   43  S4  UNL     1       1.517   3.819   2.998  1.00  0.00           S  
HETATM   44  O11 UNL     1       2.632   3.926   4.034  1.00  0.00           O  
HETATM   45  O12 UNL     1       0.265   3.504   3.741  1.00  0.00           O  
HETATM   46  O13 UNL     1       1.494   5.263   2.185  1.00  0.00           O  
HETATM   47  C25 UNL     1       1.014   1.843   1.147  1.00  0.00           C  
HETATM   48  C26 UNL     1       1.394   0.836   0.288  1.00  0.00           C  
HETATM   49  C27 UNL     1      -3.924  -0.220   0.059  1.00  0.00           C  
HETATM   50  O14 UNL     1      -3.316  -1.451   0.116  1.00  0.00           O  
HETATM   51  C28 UNL     1      -5.276  -0.129  -0.173  1.00  0.00           C  
HETATM   52  H1  UNL     1      -4.676  -4.894  -0.999  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.306  -5.349   0.641  1.00  0.00           H  
HETATM   54  H3  UNL     1      -6.235  -5.835  -0.814  1.00  0.00           H  
HETATM   55  H4  UNL     1      -4.530  -2.710  -0.603  1.00  0.00           H  
HETATM   56  H5  UNL     1      -8.087  -1.882  -0.707  1.00  0.00           H  
HETATM   57  H6  UNL     1      -9.002   0.347  -0.748  1.00  0.00           H  
HETATM   58  H7  UNL     1      -7.586   3.032   1.717  1.00  0.00           H  
HETATM   59  H8  UNL     1      -5.463   3.267  -0.052  1.00  0.00           H  
HETATM   60  H9  UNL     1      -3.657   5.514   1.099  1.00  0.00           H  
HETATM   61  H10 UNL     1       0.141  -1.420  -1.914  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.533  -1.971  -2.091  1.00  0.00           H  
HETATM   63  H12 UNL     1       6.097  -3.572  -1.612  1.00  0.00           H  
HETATM   64  H13 UNL     1       8.462  -4.052  -2.176  1.00  0.00           H  
HETATM   65  H14 UNL     1      12.228  -3.441   0.233  1.00  0.00           H  
HETATM   66  H15 UNL     1       9.706  -0.766   0.219  1.00  0.00           H  
HETATM   67  H16 UNL     1       7.338  -0.293   0.778  1.00  0.00           H  
HETATM   68  H17 UNL     1       4.738   0.884   0.777  1.00  0.00           H  
HETATM   69  H18 UNL     1       4.007   2.705   2.325  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.478   5.089   1.221  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.017   2.098   1.236  1.00  0.00           H  
HETATM   72  H21 UNL     1      -2.328  -1.548   0.287  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5   55
CONECT    5    6    6   51
CONECT    6    7   56
CONECT    7    8    8   57
CONECT    8    9   13
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   58
CONECT   13   14   14   51
CONECT   14   15   59
CONECT   15   16   20   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   60
CONECT   20   21   49
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   48
CONECT   24   25   61
CONECT   25   26   26   62
CONECT   26   27   39
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   30   38
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   65
CONECT   37   38   38   66
CONECT   38   67
CONECT   39   40   40   48
CONECT   40   41   68
CONECT   41   42   42   69
CONECT   42   43   47
CONECT   43   44   44   45   45
CONECT   43   46
CONECT   46   70
CONECT   47   48   48   71
CONECT   49   50   51   51
CONECT   50   72
END

HMDB0033389
     RDKit          3D
C.I. Food Black 1
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.5692   -5.0513   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.7382   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078   -3.8059   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656   -2.5502   -0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -1.2448   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -1.0502   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    0.2309   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.3225   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    2.9408   -0.4610 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.2470    3.7628   -1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    2.8446   -0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804    3.7258    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    1.1669   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    2.2787   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.1390    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    3.6101    0.4570 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5624    3.6114   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    3.5655    1.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.9645    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.9024    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.7024    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3919   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.1450   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.8807   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -1.1827   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.5179   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.8876   -0.8489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.6365   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.9039   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -2.9527   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918   -3.2333   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -2.4473   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420   -2.8044   -1.4274 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.9542   -3.3978   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -1.5461   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441   -3.8774   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -1.3727   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.1301    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.4761    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    1.1553    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.1602    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    2.5205    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.8191    2.9984 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6319    3.9264    4.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.5038    3.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.2631    2.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.8433    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.8358    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.2203    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.4510    0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.1286   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -4.8939   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -5.3489    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346   -5.8348   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -2.7103   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -1.8820   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023    0.3473   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    3.0323    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    3.2670   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    5.5137    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.4204   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -1.9709   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -3.5723   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622   -4.0525   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283   -3.4410    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065   -0.7657    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -0.2932    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.8836    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.7054    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    5.0893    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.0978    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.5477    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  1  0
 37 38  2  0
 26 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 42 47  1  0
 47 48  2  0
 20 49  1  0
 49 50  1  0
 49 51  2  0
 51  5  1  0
 51 13  1  0
 48 23  1  0
 38 29  1  0
 48 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
 12 58  1  0
 14 59  1  0
 19 60  1  0
 24 61  1  0
 25 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 41 69  1  0
 46 70  1  0
 47 71  1  0
 50 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(acetylamino)-5-Hydroxy-6-[[7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-1,7-naphthalenedisulfonic acid, 9ci	HMDB
Black BN	HMDB
Black PN	HMDB
Blue black BN	HMDB
Brilliant acid black BN extra pure a	HMDB
Brilliant acid black bna export	HMDB
Brilliant black	HMDB
Brilliant black a	HMDB
Brilliant black BN	HMDB
C.I. 28440	HMDB
e151	HMDB
FOOD Black 1	HMDB
N-{8-hydroxy-4,6-disulfO-7-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidate	Generator
N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidate	Generator
N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidic acid	Generator

Chemical Formula

C₂₈H₂₁N₅O₁₄S₄

Average Molecular Weight

779.751

Monoisotopic Molecular Weight

778.996783165

IUPAC Name

4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

Traditional Name

4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

CAS Registry Number

2519-30-4

SMILES

CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+

InChI Key

RXERRVKLABZRCU-CJQWSLHQSA-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

1-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
1-naphthalene sulfonate
1-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
N-acetylarylamine
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Acetamide
Azo compound
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033389)
Cytoplasm (HMDB: HMDB0033389)

Source

Exogenous

Food

Food (HMDB: HMDB0033389)

Not Available

Nutrient (HMDB: HMDB0033389)

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	30 mg/mL	Not Available
LogP	1.044 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	316.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	186.93 m³·mol⁻¹	ChemAxon
Polarizability	73.93 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-2H]-	293.274	30932474
DeepCCS	[M+Na]+	267.189	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	249.8	32859911
AllCCS	[M+NH4]+	250.2	32859911
AllCCS	[M+Na]+	250.3	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	233.4	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Food Black 1	CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O	10041.4	Standard polar	33892256
C.I. Food Black 1	CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O	4115.6	Standard non polar	33892256
C.I. Food Black 1	CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O	7476.2	Semi 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 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-1722029500-80da16dd6c97cc025b41	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Food Black 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 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 1 10V, Positive-QTOF	splash10-01q9-0000001900-1789f3049bb695036fab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Positive-QTOF	splash10-02aj-0000008900-ce5cd6a6851b81e006a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Positive-QTOF	splash10-015c-0000009000-a8684ddd997a3cf4ab7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Negative-QTOF	splash10-004i-0000003900-feed43d1c0ca69782832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Negative-QTOF	splash10-00nk-2000009700-613671aee1c5727e3c98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Negative-QTOF	splash10-05o3-9020004300-2d97e5b424454240696e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Positive-QTOF	splash10-0019-0000000900-c2669ba7613726de5662	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Positive-QTOF	splash10-052r-0000003900-62fadb9a967092b44e3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Positive-QTOF	splash10-0aor-0102029000-b16fd425e7cedef83f31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Negative-QTOF	splash10-004i-0000000900-dd725d611863b9b5b408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Negative-QTOF	splash10-004i-2300200900-c4aac18764e867f265ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Negative-QTOF	splash10-01bc-1900007000-7922dcd63a585a2b3f7f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB011422

KNApSAcK ID

Not Available

Chemspider ID

13490900

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

rw1225441

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 1 (HMDB0033389)

MOL for HMDB0033389 (C.I. Food Black 1)

3D MOL for HMDB0033389 (C.I. Food Black 1)

3D SDF for HMDB0033389 (C.I. Food Black 1)

3D-SDF for HMDB0033389 (C.I. Food Black 1)

PDB for HMDB0033389 (C.I. Food Black 1)

3D PDB for HMDB0033389 (C.I. Food Black 1)

SMILES for HMDB0033389 (C.I. Food Black 1)

INCHI for HMDB0033389 (C.I. Food Black 1)

Structure for HMDB0033389 (C.I. Food Black 1)

3D Structure for HMDB0033389 (C.I. Food Black 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra