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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:29:59 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038220

Secondary Accession Numbers

HMDB38220

Metabolite Identification

Common Name

Fast green FCF

Description

FDA permitted food colourant used in beverages, desserts, candies, baking goods, dairy products and maraschino cherries Fast Green FCF, also called Food green 3, FD&C Green No. 3, Green 1724, Solid Green FCF, and C.I. 42053, is a sea green triarylmethane food dye. Its E number is E143.

Structure

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


  Mrv0541 02241219032D          

 52 56  0  0  0  0            999 V2000
    1.0815   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5238    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.2817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5238   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8861   -3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -2.0031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    4.1667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    4.8879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5238    4.6475    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
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2  21   1  51  -1
M  END

HMDB0038220
     RDKit          3D
Fast green FCF
 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.8750    0.0653    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    1.1376    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    1.2239    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1530    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    1.7066   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811    0.4171    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3602    0.0825   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    0.9992   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818    2.2954   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388    3.4603   -1.8138 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0290    4.4626   -2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587    2.6996   -2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7662    4.3040   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    2.6276   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.5270    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.1818   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -0.4666   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.8203    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -1.5508   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -1.0044   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.6918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.1811   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.1368    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6775    0.5537 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0478    1.9911    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.8231    2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.0469    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    1.0280   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    1.4689   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    2.3703   -2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    2.8612   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117    2.4250   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932    3.0575   -0.7443 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0241    3.6003   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2648    2.0000   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    4.3752    0.2861 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1953    1.5047   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.8461    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.3186    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.9179   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -3.3081   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.6615   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -5.6427   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -6.9836   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -5.2410   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -6.4357    0.5333 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2801   -7.4525    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -7.1610   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -5.7340    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -3.9403   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.4780    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.1705    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.3467    4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.4283    4.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4458    3.1724    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    2.3180   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -0.3378    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6877   -0.9367    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142    0.7253   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4659    5.2651   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1856    3.6491   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.4440   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.7075   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.6833   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.7774   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.6371    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    2.5118    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.7791    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1826    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    2.4538    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -0.1436    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.8730   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.0881   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    2.7197   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    3.5857   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.1650    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.8153    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.9205    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2843   -4.9594   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -7.7028   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -5.6264    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -3.6302    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.7374    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4178    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 45 50  2  0
 18 51  1  0
 51 52  2  0
 14  5  1  0
 52 15  1  0
 39 20  1  0
 50 40  1  0
 37 28  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 44 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
M  CHG  2  24   1  36  -1
M  END


  Mrv0541 02241219032D          

 52 56  0  0  0  0            999 V2000
    1.0815   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.2817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -2.0031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    4.1667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    4.8879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5238    4.6475    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
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2  21   1  51  -1
M  END
> <DATABASE_ID>
HMDB0038220

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)

> <INCHI_KEY>
MNEJSIQJOSRAAA-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O10S3

> <MOLECULAR_WEIGHT>
764.884

> <EXACT_MASS>
764.153207452

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
78.89897145367952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
2.9709745198128505

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8765598287160232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3810909260468796

> <JCHEM_PKA_STRONGEST_BASIC>
3.5250192552097626

> <JCHEM_POLAR_SURFACE_AREA>
192.41999999999996

> <JCHEM_REFRACTIVITY>
223.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038220
     RDKit          3D
Fast green FCF
 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.8750    0.0653    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    1.1376    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    1.2239    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1530    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    1.7066   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811    0.4171    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3602    0.0825   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    0.9992   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818    2.2954   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388    3.4603   -1.8138 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0290    4.4626   -2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587    2.6996   -2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7662    4.3040   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    2.6276   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.5270    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.1818   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -0.4666   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.8203    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -1.5508   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -1.0044   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.6918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.1811   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.1368    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6775    0.5537 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0478    1.9911    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.8231    2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.0469    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    1.0280   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    1.4689   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    2.3703   -2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    2.8612   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117    2.4250   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932    3.0575   -0.7443 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0241    3.6003   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2648    2.0000   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    4.3752    0.2861 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1953    1.5047   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.8461    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.3186    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.9179   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -3.3081   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.6615   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -5.6427   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -6.9836   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -5.2410   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -6.4357    0.5333 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2801   -7.4525    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -7.1610   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -5.7340    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -3.9403   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.4780    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.1705    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.3467    4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.4283    4.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -0.8325    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    2.1212    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    1.1268    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    3.1724    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    2.3180   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -0.3378    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6877   -0.9367    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142    0.7253   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4659    5.2651   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1856    3.6491   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.4440   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.7075   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.6833   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.7774   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.6371    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    2.5118    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.7791    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1826    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    2.4538    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -0.1436    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.8730   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.0881   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    2.7197   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    3.5857   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.1650    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.8153    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.9205    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.6056   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.9594   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -7.7028   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -5.6264    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -3.6302    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.7374    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4178    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 45 50  2  0
 18 51  1  0
 51 52  2  0
 14  5  1  0
 52 15  1  0
 39 20  1  0
 50 40  1  0
 37 28  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 44 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
M  CHG  2  24   1  36  -1
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       2.019  -5.983   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.672  -6.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.674  -5.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.674  -4.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.672  -3.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.019  -4.487   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.674  -1.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.674   0.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.019   0.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.365   0.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.365  -1.345   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.019  -2.243   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.019  -3.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.711   5.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.365   4.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.019   5.534   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.019   7.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.365   7.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.711   7.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.365   3.290   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.019   2.393   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      -0.674   3.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.672   2.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.058  -3.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.711  -4.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.515  -3.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.365  -2.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.711  -1.345   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.058  -2.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.711  -5.983   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.365  -6.731   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.215  -8.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.562  -9.124   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.365  -5.983   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.365  -4.487   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.711  -3.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.058  -4.487   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.058  -6.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.711  -6.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.254  -7.030   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.750  -0.599   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       7.404  -1.345   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       6.656  -0.001   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.301  -2.692   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.750  -2.841   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      -7.404  -3.739   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      -6.656  -2.243   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.451  -4.936   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.404   7.030   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      -6.058   7.778   0.000  0.00  0.00           S+0
HETATM   51  O   UNK     0      -6.805   9.124   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      -4.711   8.675   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   12                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   35                                                  
CONECT   14   15   19                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   50                                                  
CONECT   20   15   21                                                       
CONECT   21    9   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   42                                                  
CONECT   30   25   31                                                       
CONECT   31    1   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   13   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38                                                            
CONECT   41   42                                                            
CONECT   42   29   41   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46                                                            
CONECT   46   37   45   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   50                                                            
CONECT   50   19   49   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0038220
HETATM    1  C1  UNL     1      -4.875   0.065   3.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.318   1.138   2.598  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.698   1.224   1.321  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.308   2.153   0.369  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.666   1.707  -0.019  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.081   0.417   0.219  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.360   0.082  -0.177  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.203   0.999  -0.792  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.782   2.295  -1.030  1.00  0.00           C  
HETATM   10  S1  UNL     1      -9.839   3.460  -1.814  1.00  0.00           S  
HETATM   11  O1  UNL     1      -9.029   4.463  -2.586  1.00  0.00           O  
HETATM   12  O2  UNL     1     -10.759   2.700  -2.709  1.00  0.00           O  
HETATM   13  O3  UNL     1     -10.766   4.304  -0.698  1.00  0.00           O  
HETATM   14  C9  UNL     1      -7.503   2.628  -0.633  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.539   0.527   0.938  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.354   0.182  -0.408  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.226  -0.467  -0.851  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.201  -0.820   0.003  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.010  -1.551  -0.351  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.179  -1.004  -0.123  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.411  -1.692  -0.460  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.618  -1.181  -0.253  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.777   0.137   0.341  1.00  0.00           C  
HETATM   24  N2  UNL     1       4.912   0.678   0.554  1.00  0.00           N1+
HETATM   25  C19 UNL     1       5.048   1.991   1.148  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.632   1.823   2.548  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.201   0.047   0.235  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.948   1.028  -0.622  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.340   1.469  -1.769  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.938   2.370  -2.597  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.187   2.861  -2.286  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.812   2.425  -1.134  1.00  0.00           C  
HETATM   33  S2  UNL     1      10.393   3.057  -0.744  1.00  0.00           S  
HETATM   34  O4  UNL     1      11.024   3.600  -2.010  1.00  0.00           O  
HETATM   35  O5  UNL     1      11.265   2.000  -0.158  1.00  0.00           O  
HETATM   36  O6  UNL     1      10.176   4.375   0.286  1.00  0.00           O1-
HETATM   37  C27 UNL     1       8.195   1.505  -0.294  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.538   0.846   0.689  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.337   0.319   0.474  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.066  -2.918  -0.838  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.718  -3.308  -1.980  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.762  -4.662  -2.364  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.158  -5.643  -1.618  1.00  0.00           C  
HETATM   44  O7  UNL     1      -0.186  -6.984  -1.974  1.00  0.00           O  
HETATM   45  C34 UNL     1       0.497  -5.241  -0.471  1.00  0.00           C  
HETATM   46  S3  UNL     1       1.288  -6.436   0.533  1.00  0.00           S  
HETATM   47  O8  UNL     1       0.280  -7.452   0.992  1.00  0.00           O  
HETATM   48  O9  UNL     1       2.321  -7.161  -0.276  1.00  0.00           O  
HETATM   49  O10 UNL     1       2.006  -5.734   1.859  1.00  0.00           O  
HETATM   50  C35 UNL     1       0.550  -3.940  -0.082  1.00  0.00           C  
HETATM   51  C36 UNL     1      -1.374  -0.478   1.359  1.00  0.00           C  
HETATM   52  C37 UNL     1      -2.508   0.171   1.781  1.00  0.00           C  
HETATM   53  H1  UNL     1      -5.803  -0.347   4.060  1.00  0.00           H  
HETATM   54  H2  UNL     1      -4.262   0.428   4.388  1.00  0.00           H  
HETATM   55  H3  UNL     1      -4.468  -0.833   3.037  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.106   2.121   3.111  1.00  0.00           H  
HETATM   57  H5  UNL     1      -6.437   1.127   2.542  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.446   3.172   0.836  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.657   2.318  -0.507  1.00  0.00           H  
HETATM   60  H8  UNL     1      -6.465  -0.338   0.688  1.00  0.00           H  
HETATM   61  H9  UNL     1      -8.688  -0.937   0.014  1.00  0.00           H  
HETATM   62  H10 UNL     1     -10.214   0.725  -1.102  1.00  0.00           H  
HETATM   63  H11 UNL     1     -10.466   5.265  -0.626  1.00  0.00           H  
HETATM   64  H12 UNL     1      -7.186   3.649  -0.828  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.136   0.444  -1.089  1.00  0.00           H  
HETATM   66  H14 UNL     1      -2.095  -0.707  -1.908  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.384  -2.683  -0.922  1.00  0.00           H  
HETATM   68  H16 UNL     1       4.497  -1.777  -0.539  1.00  0.00           H  
HETATM   69  H17 UNL     1       4.196   2.637   1.084  1.00  0.00           H  
HETATM   70  H18 UNL     1       5.882   2.512   0.557  1.00  0.00           H  
HETATM   71  H19 UNL     1       5.865   0.779   2.753  1.00  0.00           H  
HETATM   72  H20 UNL     1       4.858   2.183   3.265  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.531   2.454   2.694  1.00  0.00           H  
HETATM   74  H22 UNL     1       6.740  -0.144   1.180  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.077  -0.873  -0.311  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.365   1.088  -2.012  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.458   2.720  -3.503  1.00  0.00           H  
HETATM   78  H26 UNL     1       8.645   3.586  -2.968  1.00  0.00           H  
HETATM   79  H27 UNL     1       8.677   1.165   0.598  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.548   1.815   1.138  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.485   0.921   0.752  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.209  -2.606  -2.637  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.284  -4.959  -3.273  1.00  0.00           H  
HETATM   84  H32 UNL     1       0.257  -7.703  -1.431  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.963  -5.626   1.686  1.00  0.00           H  
HETATM   86  H34 UNL     1       1.059  -3.630   0.820  1.00  0.00           H  
HETATM   87  H35 UNL     1      -0.604  -0.737   2.053  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.544   0.418   2.834  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   15
CONECT    4    5   58   59
CONECT    5    6    6   14
CONECT    6    7   60
CONECT    7    8    8   61
CONECT    8    9   62
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   63
CONECT   14   64
CONECT   15   16   16   52
CONECT   16   17   65
CONECT   17   18   18   66
CONECT   18   19   51
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   67
CONECT   22   23   68
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   69   70
CONECT   26   71   72   73
CONECT   27   28   74   75
CONECT   28   29   29   37
CONECT   29   30   76
CONECT   30   31   31   77
CONECT   31   32   78
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   79
CONECT   38   39   39   80
CONECT   39   81
CONECT   40   41   41   50
CONECT   41   42   82
CONECT   42   43   43   83
CONECT   43   44   45
CONECT   44   84
CONECT   45   46   50   50
CONECT   46   47   47   48   48
CONECT   46   49
CONECT   49   85
CONECT   50   86
CONECT   51   52   52   87
CONECT   52   88
END

HMDB0038220
     RDKit          3D
Fast green FCF
 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.8750    0.0653    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    1.1376    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    1.2239    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1530    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    1.7066   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811    0.4171    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3602    0.0825   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    0.9992   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818    2.2954   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388    3.4603   -1.8138 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0290    4.4626   -2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587    2.6996   -2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7662    4.3040   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    2.6276   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.5270    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.1818   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -0.4666   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.8203    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -1.5508   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -1.0044   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.6918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.1811   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.1368    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6775    0.5537 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0478    1.9911    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.8231    2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.0469    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    1.0280   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    1.4689   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    2.3703   -2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    2.8612   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117    2.4250   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932    3.0575   -0.7443 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0241    3.6003   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2648    2.0000   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    4.3752    0.2861 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1953    1.5047   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.8461    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.3186    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.9179   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -3.3081   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.6615   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -5.6427   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -6.9836   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -5.2410   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -6.4357    0.5333 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2801   -7.4525    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -7.1610   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -5.7340    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -3.9403   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.4780    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.1705    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.3467    4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.4283    4.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -0.8325    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    2.1212    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    1.1268    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    3.1724    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    2.3180   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -0.3378    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6877   -0.9367    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142    0.7253   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4659    5.2651   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1856    3.6491   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.4440   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.7075   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.6833   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.7774   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.6371    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    2.5118    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.7791    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.1826    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    2.4538    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -0.1436    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.8730   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.0881   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    2.7197   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    3.5857   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.1650    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.8153    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.9205    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.6056   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.9594   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -7.7028   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -5.6264    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -3.6302    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.7374    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4178    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  2  0
 23 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 45 50  2  0
 18 51  1  0
 51 52  2  0
 14  5  1  0
 52 15  1  0
 39 20  1  0
 50 40  1  0
 37 28  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 17 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 44 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
M  CHG  2  24   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aizen FOOD green no. 3	HMDB
C.I. 42053	HMDB
C.I. FOOD green 3	HMDB
C.I. FOOD green 3, disodium salt	HMDB
FD & C green no. 3	HMDB
FD And C green no. 3	HMDB
FD&C green no. 3	HMDB
FOOD Green 3	HMDB
FOOD Green no. 3	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
Solid green FCF	HMDB
Zelen potravinarska 3	HMDB
Zelen stala FCF	HMDB
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulfanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonic acid	Generator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonate	Generator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonic acid	Generator

Chemical Formula

C₃₇H₃₆N₂O₁₀S₃

Average Molecular Weight

764.884

Monoisotopic Molecular Weight

764.153207452

IUPAC Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

Traditional Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

CAS Registry Number

2353-45-9

SMILES

CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)

InChI Key

MNEJSIQJOSRAAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Benzylamine
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Azomethine
Secondary ketimine
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Food

Food (HMDB: HMDB0038220)

Not Available

Nutrient (HMDB: HMDB0038220)

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0038220)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	136.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-5.420	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	0.41	ALOGPS
logP	2.97	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	223.02 m³·mol⁻¹	ChemAxon
Polarizability	78.9 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]+	263.165	30932474
DeepCCS	[M-H]-	261.285	30932474
DeepCCS	[M-2H]-	295.186	30932474
DeepCCS	[M+Na]+	269.019	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	265.1	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	266.0	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	245.3	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fast green FCF	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	10828.9	Standard polar	33892256
Fast green FCF	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	4117.6	Standard non polar	33892256
Fast green FCF	CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O	6879.5	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 - Fast green FCF GC-MS (Non-derivatized) - 70eV, Positive	splash10-007p-4400048900-2a0b377a244f42604375	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_3) - 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 - Fast green FCF 10V, Positive-QTOF	splash10-014i-0000001900-6cce1074692231b16621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 20V, Positive-QTOF	splash10-014i-0000004900-1d0c3efc282014e7b154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 40V, Positive-QTOF	splash10-05mp-1010092000-aadcf847abea612216e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 10V, Negative-QTOF	splash10-03di-0000000900-eb3a62ffaa0a9eb7d316	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 20V, Negative-QTOF	splash10-03di-1000000900-eab8a71b39d9d909735d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 40V, Negative-QTOF	splash10-001i-9000003200-4552ca36d4f571e8d653	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 10V, Negative-QTOF	splash10-03di-0000000900-4105248b4b31315b270c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 20V, Negative-QTOF	splash10-0a4i-0000002900-1444299cffab2015d01c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 40V, Negative-QTOF	splash10-0pc0-2100019400-3be92d8a1e2c1701d94f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 10V, Positive-QTOF	splash10-014j-0000012900-faaf95e7d7947d437cf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 20V, Positive-QTOF	splash10-0536-2000029200-e7b442b13214b42204f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fast green FCF 40V, Positive-QTOF	splash10-0a59-0401039200-6ae09df02c7aeb43f530	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

FDB017463

KNApSAcK ID

Not Available

Chemspider ID

2645075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fast Green FCF

METLIN ID

Not Available

PubChem Compound

3400691

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1246791

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 Fast green FCF (HMDB0038220)

MOL for HMDB0038220 (Fast green FCF)

3D MOL for HMDB0038220 (Fast green FCF)

3D SDF for HMDB0038220 (Fast green FCF)

3D-SDF for HMDB0038220 (Fast green FCF)

PDB for HMDB0038220 (Fast green FCF)

3D PDB for HMDB0038220 (Fast green FCF)

SMILES for HMDB0038220 (Fast green FCF)

INCHI for HMDB0038220 (Fast green FCF)

Structure for HMDB0038220 (Fast green FCF)

3D Structure for HMDB0038220 (Fast green FCF)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra