Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:25 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033391

Secondary Accession Numbers

HMDB33391

Metabolite Identification

Common Name

C.I. Acid Green 5

Description

C.I. Acid Green 5 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. Based on a literature review very few articles have been published on C.I. Acid Green 5.

Structure

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


  Mrv0541 02241215422D          

 51 55  0  0  0  0            999 V2000
   -1.7834    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.5307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.9433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    3.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2296   -3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -2.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  2  0  0  0  0
  4 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 43  2  0  0  0  0
 20 44  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  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
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 46  2  0  0  0  0
 31 47  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 49  2  0  0  0  0
 42 50  2  0  0  0  0
 42 51  1  0  0  0  0
M  CHG  2  10   1  45  -1
M  END

HMDB0033391
     RDKit          3D
C.I. Acid Green 5
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.1581   -1.0396    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.6934   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0536    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    1.2649    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    2.3585   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    3.1714   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    3.7556   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    3.5335   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    4.2617   -0.8034 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3259    5.5785   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    4.4855    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    3.2666   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    2.7205   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.6086    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -1.7483   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -2.3150   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.7482    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.2814    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.5207    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.9867    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.2110   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    0.1095   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.8660   -1.1587 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2291    2.1835   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.2354   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    0.4105   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    1.4212   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    1.4456    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3030    2.3620    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    3.2791    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079    3.2225   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2725    4.3745   -1.0605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2445    5.6417   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782    4.5895   -2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8166    3.7189   -1.1480 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4789    2.3060   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.5411   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.2063   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.5545    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -4.7655    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -5.9483    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -5.9288    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -7.3850    3.4492 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8469   -7.1340    4.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -8.5520    2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -7.6813    4.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -4.7208    2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -3.5700    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.5920    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.0383    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -0.2478    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -2.0455    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -1.1361    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.0695   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.6364   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.2015    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.7778    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.9255   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    3.3777   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    4.3844   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512    3.3546   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    2.5353    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -2.2379   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -3.2066   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -2.9791    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.6122   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.8240   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.6352   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    3.0288   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    2.4889   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    1.2627   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.4250   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -0.5536   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.7397    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299    2.3814    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    4.0015    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    2.2977   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5125   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.1753   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -4.8507   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -6.8924    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -8.3157    5.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -4.6414    3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -2.5919    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.1420    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.8666    1.5986 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
 44 45  2  0
 44 46  2  0
 44 47  1  0
 43 48  1  0
 48 49  2  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 49 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 42 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
M  CHG  2  24   1  36  -1
M  END


  Mrv0541 02241215422D          

 51 55  0  0  0  0            999 V2000
   -1.7834    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.5307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.9433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    3.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2296   -3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -2.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  2  0  0  0  0
  4 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 43  2  0  0  0  0
 20 44  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  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
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 46  2  0  0  0  0
 31 47  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 49  2  0  0  0  0
 42 50  2  0  0  0  0
 42 51  1  0  0  0  0
M  CHG  2  10   1  45  -1
M  END
> <DATABASE_ID>
HMDB0033391

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

> <INCHI_KEY>
FVGANPIKNNCIKX-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O9S3

> <MOLECULAR_WEIGHT>
748.885

> <EXACT_MASS>
748.15829283

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09031956503716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
2.6766303596989505

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.812584035770307

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.333238941355958

> <JCHEM_PKA_STRONGEST_BASIC>
3.5212411479153674

> <JCHEM_POLAR_SURFACE_AREA>
172.19

> <JCHEM_REFRACTIVITY>
221.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033391
     RDKit          3D
C.I. Acid Green 5
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.1581   -1.0396    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.6934   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0536    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    1.2649    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    2.3585   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    3.1714   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    3.7556   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    3.5335   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    4.2617   -0.8034 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3259    5.5785   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    4.4855    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    3.2666   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    2.7205   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.6086    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -1.7483   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -2.3150   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.7482    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.2814    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.5207    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.9867    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.2110   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    0.1095   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.8660   -1.1587 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2291    2.1835   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.2354   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    0.4105   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    1.4212   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    1.4456    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3030    2.3620    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    3.2791    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079    3.2225   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2725    4.3745   -1.0605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2445    5.6417   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782    4.5895   -2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8166    3.7189   -1.1480 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4789    2.3060   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.5411   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.2063   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.5545    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -4.7655    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -5.9483    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -5.9288    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -7.3850    3.4492 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8469   -7.1340    4.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -8.5520    2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -7.6813    4.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -4.7208    2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -3.5700    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.5920    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.0383    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -0.2478    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -2.0455    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -1.1361    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.0695   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.6364   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.2015    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.7778    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.9255   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    3.3777   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    4.3844   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512    3.3546   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    2.5353    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -2.2379   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -3.2066   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -2.9791    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.6122   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.8240   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.6352   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    3.0288   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    2.4889   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    1.2627   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.4250   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -0.5536   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.7397    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299    2.3814    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    4.0015    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    2.2977   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5125   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.1753   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -4.8507   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -6.8924    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -8.3157    5.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -4.6414    3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -2.5919    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.1420    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.8666    1.5986 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
 44 45  2  0
 44 46  2  0
 44 47  1  0
 43 48  1  0
 48 49  2  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 49 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 42 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  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      -3.329   0.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.329  -1.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.664  -2.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994  -2.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.994   0.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.994   2.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.329   3.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.664   2.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.664   0.874   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.329   4.724   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0      -4.664   5.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.994   5.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.996   4.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.662   4.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.662   3.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.670   2.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.999   3.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   4.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.670   5.494   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       3.334   5.494   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -1.994  -3.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.662  -4.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.670  -3.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.670  -2.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.662  -1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.996  -1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.331  -2.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.331  -3.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.996  -4.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.664  -3.746   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -8.665  -4.516   0.000  0.00  0.00           S+0
HETATM   32  N   UNK     0       1.999  -4.516   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.999  -6.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -3.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.669  -4.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.670  -6.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.669  -6.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.001  -6.826   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.331  -6.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.331  -4.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.001  -3.746   0.000  0.00  0.00           C+0
HETATM   42  S   UNK     0       8.665  -3.746   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       2.564   6.826   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.669   6.262   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.104   4.157   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -7.895  -5.853   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.000  -5.289   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.435  -3.184   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.895  -2.411   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.000  -2.976   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.435  -5.081   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   26   30                                                  
CONECT    4    2   21   25                                                  
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   14   18                                                       
CONECT   20   18   43   44   45                                             
CONECT   21    4   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25    4   24                                                       
CONECT   26    3   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30    3   29                                                       
CONECT   31   28   46   47   48                                             
CONECT   32   23   33   34                                                  
CONECT   33   32   36                                                       
CONECT   34   32   35                                                       
CONECT   35   34   37   41                                                  
CONECT   36   33                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   35   40                                                       
CONECT   42   40   49   50   51                                             
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   31                                                            
CONECT   47   31                                                            
CONECT   48   31                                                            
CONECT   49   42                                                            
CONECT   50   42                                                            
CONECT   51   42                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0033391
HETATM    1  C1  UNL     1       7.158  -1.040   0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.163  -0.693  -0.385  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.997  -0.054   0.204  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.267   1.265   0.760  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.890   2.143  -0.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.186   2.358  -1.477  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.772   3.171  -2.429  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.021   3.756  -2.235  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.714   3.533  -1.070  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.284   4.262  -0.803  1.00  0.00           S  
HETATM   11  O1  UNL     1       9.326   5.579  -1.529  1.00  0.00           O  
HETATM   12  O2  UNL     1       9.482   4.485   0.673  1.00  0.00           O  
HETATM   13  O3  UNL     1      10.486   3.267  -1.368  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.120   2.721  -0.124  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.693  -0.609   0.244  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.342  -1.748  -0.439  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.056  -2.315  -0.394  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.066  -1.748   0.350  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.287  -2.281   0.505  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.311  -1.521   0.118  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.674  -1.987   0.246  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.686  -1.211  -0.164  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.522   0.110  -0.749  1.00  0.00           C  
HETATM   24  N2  UNL     1      -4.472   0.866  -1.159  1.00  0.00           N1+
HETATM   25  C19 UNL     1      -4.229   2.184  -1.735  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.464   2.235  -3.207  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.854   0.410  -1.088  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.666   1.421  -0.313  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.574   1.446   1.055  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.303   2.362   1.762  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.142   3.279   1.138  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.208   3.222  -0.240  1.00  0.00           C  
HETATM   33  S2  UNL     1      -9.273   4.375  -1.060  1.00  0.00           S  
HETATM   34  O4  UNL     1      -9.244   5.642  -0.261  1.00  0.00           O  
HETATM   35  O5  UNL     1      -8.678   4.589  -2.412  1.00  0.00           O  
HETATM   36  O6  UNL     1     -10.817   3.719  -1.148  1.00  0.00           O1-
HETATM   37  C27 UNL     1      -7.479   2.306  -0.960  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.115   0.541  -0.862  1.00  0.00           C  
HETATM   39  C29 UNL     1      -1.099  -0.206  -0.464  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.591  -3.555   1.151  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.124  -4.766   0.727  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.403  -5.948   1.413  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.170  -5.929   2.557  1.00  0.00           C  
HETATM   44  S3  UNL     1      -1.550  -7.385   3.449  1.00  0.00           S  
HETATM   45  O7  UNL     1      -2.847  -7.134   4.188  1.00  0.00           O  
HETATM   46  O8  UNL     1      -1.734  -8.552   2.551  1.00  0.00           O  
HETATM   47  O9  UNL     1      -0.347  -7.681   4.599  1.00  0.00           O  
HETATM   48  C34 UNL     1      -1.647  -4.721   2.998  1.00  0.00           C  
HETATM   49  C35 UNL     1      -1.367  -3.570   2.316  1.00  0.00           C  
HETATM   50  C36 UNL     1       1.417  -0.592   1.047  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.682  -0.038   1.000  1.00  0.00           C  
HETATM   52  H1  UNL     1       7.910  -0.248   0.740  1.00  0.00           H  
HETATM   53  H2  UNL     1       7.626  -2.046   0.529  1.00  0.00           H  
HETATM   54  H3  UNL     1       6.603  -1.136   1.652  1.00  0.00           H  
HETATM   55  H4  UNL     1       6.617  -0.070  -1.181  1.00  0.00           H  
HETATM   56  H5  UNL     1       5.865  -1.636  -0.848  1.00  0.00           H  
HETATM   57  H6  UNL     1       5.968   1.201   1.619  1.00  0.00           H  
HETATM   58  H7  UNL     1       4.336   1.778   1.027  1.00  0.00           H  
HETATM   59  H8  UNL     1       4.211   1.926  -1.673  1.00  0.00           H  
HETATM   60  H9  UNL     1       5.266   3.378  -3.366  1.00  0.00           H  
HETATM   61  H10 UNL     1       7.443   4.384  -3.002  1.00  0.00           H  
HETATM   62  H11 UNL     1      11.351   3.355  -0.875  1.00  0.00           H  
HETATM   63  H12 UNL     1       7.655   2.535   0.799  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.074  -2.238  -1.045  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.856  -3.207  -0.970  1.00  0.00           H  
HETATM   66  H15 UNL     1      -2.923  -2.979   0.657  1.00  0.00           H  
HETATM   67  H16 UNL     1      -4.703  -1.612  -0.040  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.070   2.824  -1.264  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.334   2.635  -1.349  1.00  0.00           H  
HETATM   70  H19 UNL     1      -5.173   3.029  -3.487  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.518   2.489  -3.757  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.784   1.263  -3.647  1.00  0.00           H  
HETATM   73  H22 UNL     1      -6.301   0.425  -2.130  1.00  0.00           H  
HETATM   74  H23 UNL     1      -6.045  -0.554  -0.686  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.929   0.740   1.538  1.00  0.00           H  
HETATM   76  H25 UNL     1      -7.230   2.381   2.855  1.00  0.00           H  
HETATM   77  H26 UNL     1      -8.715   4.001   1.668  1.00  0.00           H  
HETATM   78  H27 UNL     1      -7.559   2.298  -2.041  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.883   1.513  -1.301  1.00  0.00           H  
HETATM   80  H29 UNL     1      -0.074   0.175  -0.595  1.00  0.00           H  
HETATM   81  H30 UNL     1       0.473  -4.851  -0.160  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.026  -6.892   1.059  1.00  0.00           H  
HETATM   83  H32 UNL     1      -0.715  -8.316   5.264  1.00  0.00           H  
HETATM   84  H33 UNL     1      -2.259  -4.641   3.898  1.00  0.00           H  
HETATM   85  H34 UNL     1      -1.727  -2.592   2.647  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.621  -0.142   1.647  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.848   0.867   1.599  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   15
CONECT    4    5   57   58
CONECT    5    6    6   14
CONECT    6    7   59
CONECT    7    8    8   60
CONECT    8    9   61
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   62
CONECT   14   63
CONECT   15   16   16   51
CONECT   16   17   64
CONECT   17   18   18   65
CONECT   18   19   50
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   66
CONECT   22   23   67
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   68   69
CONECT   26   70   71   72
CONECT   27   28   73   74
CONECT   28   29   29   37
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   32   77
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   78
CONECT   38   39   39   79
CONECT   39   80
CONECT   40   41   41   49
CONECT   41   42   81
CONECT   42   43   43   82
CONECT   43   44   48
CONECT   44   45   45   46   46
CONECT   44   47
CONECT   47   83
CONECT   48   49   49   84
CONECT   49   85
CONECT   50   51   51   86
CONECT   51   87
END

HMDB0033391
     RDKit          3D
C.I. Acid Green 5
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.1581   -1.0396    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.6934   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0536    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    1.2649    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.1427   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    2.3585   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    3.1714   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    3.7556   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    3.5335   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    4.2617   -0.8034 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3259    5.5785   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    4.4855    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    3.2666   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    2.7205   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.6086    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -1.7483   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -2.3150   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.7482    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.2814    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.5207    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.9867    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.2110   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    0.1095   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.8660   -1.1587 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2291    2.1835   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.2354   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    0.4105   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    1.4212   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    1.4456    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3030    2.3620    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423    3.2791    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079    3.2225   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2725    4.3745   -1.0605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2445    5.6417   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782    4.5895   -2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8166    3.7189   -1.1480 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4789    2.3060   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.5411   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.2063   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.5545    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -4.7655    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -5.9483    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -5.9288    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -7.3850    3.4492 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8469   -7.1340    4.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -8.5520    2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -7.6813    4.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -4.7208    2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -3.5700    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.5920    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.0383    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -0.2478    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -2.0455    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -1.1361    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.0695   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.6364   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.2015    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.7778    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.9255   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    3.3777   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    4.3844   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512    3.3546   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    2.5353    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -2.2379   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -3.2066   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -2.9791    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.6122   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.8240   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.6352   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    3.0288   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    2.4889   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    1.2627   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.4250   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -0.5536   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.7397    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299    2.3814    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146    4.0015    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    2.2977   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5125   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.1753   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -4.8507   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -6.8924    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -8.3157    5.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -4.6414    3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -2.5919    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.1420    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.8666    1.5986 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
 44 45  2  0
 44 46  2  0
 44 47  1  0
 43 48  1  0
 48 49  2  0
 18 50  1  0
 50 51  2  0
 14  5  1  0
 51 15  1  0
 39 20  1  0
 49 40  1  0
 37 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 17 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 42 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
M  CHG  2  24   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C.I. 42095	HMDB
C.I. FOOD green 2	HMDB
FD And C green no. 2	HMDB
Light green SF	HMDB
Light green SF yellowish	HMDB
Lissamine green SF	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulfophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator
Acid green 5	MeSH
FOOD Green 2	MeSH

Chemical Formula

C₃₇H₃₆N₂O₉S₃

Average Molecular Weight

748.885

Monoisotopic Molecular Weight

748.15829283

IUPAC Name

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

CAS Registry Number

25305-94-6

SMILES

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

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

InChI Key

FVGANPIKNNCIKX-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
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Aralkylamine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Azomethine
Organosulfonic acid
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033391)
Cytoplasm (HMDB: HMDB0033391)

Source

Exogenous

Food

Food (HMDB: HMDB0033391)

Not Available

Nutrient (HMDB: HMDB0033391)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	288 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	0.58	ALOGPS
logP	2.68	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	221.04 m³·mol⁻¹	ChemAxon
Polarizability	78.09 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]+	266.7	30932474
DeepCCS	[M-H]-	264.805	30932474
DeepCCS	[M-2H]-	298.823	30932474
DeepCCS	[M+Na]+	272.841	30932474
AllCCS	[M+H]+	264.3	32859911
AllCCS	[M+H-H2O]+	263.8	32859911
AllCCS	[M+NH4]+	264.7	32859911
AllCCS	[M+Na]+	264.8	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	242.5	32859911
AllCCS	[M+HCOO]-	246.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 5	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	10811.0	Standard polar	33892256
C.I. Acid Green 5	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	4269.7	Standard non polar	33892256
C.I. Acid Green 5	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	6892.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 5,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O)C=C2)C=C1	6773.7	Semi standard non polar	33892256
C.I. Acid Green 5,1TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O)C=C2)C=C1	5620.8	Standard non polar	33892256
C.I. Acid Green 5,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C=C1	6787.4	Semi standard non polar	33892256
C.I. Acid Green 5,1TMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C=C1	5621.3	Standard non polar	33892256
C.I. Acid Green 5,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C=C1	6613.3	Semi standard non polar	33892256
C.I. Acid Green 5,2TMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2)C=C1	5762.4	Standard non polar	33892256
C.I. Acid Green 5,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O)C=C2)C=C1	6999.4	Semi standard non polar	33892256
C.I. Acid Green 5,1TBDMS,isomer #1	CCN(CC1=CC=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O)C=C2)C=C1	5864.6	Standard non polar	33892256
C.I. Acid Green 5,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C1	7013.0	Semi standard non polar	33892256
C.I. Acid Green 5,1TBDMS,isomer #2	CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5860.5	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. Acid Green 5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-010r-3300049600-f23afa581e738344cf0a	2017-11-06	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. Acid Green 5 10V, Positive-QTOF	splash10-0002-0000000900-9160f81bf571a7e34a38	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 20V, Positive-QTOF	splash10-002b-0000000900-7200fba06dffbbbe0e99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 40V, Positive-QTOF	splash10-000t-0010009100-72e271b2a8ba34ec514d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 10V, Negative-QTOF	splash10-0002-0000000900-83821b6fd616cbc6ff1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 20V, Negative-QTOF	splash10-0002-0000000900-e19063bf018eec4f0579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 40V, Negative-QTOF	splash10-001i-9000000300-5268f5124e3d1b98fe3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 10V, Positive-QTOF	splash10-0002-0000011900-b41c5d8ff40da669bdad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 20V, Positive-QTOF	splash10-00ke-4100049800-e9eb854568341887bda9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 40V, Positive-QTOF	splash10-001r-0501369100-1f643430f6b4d9c8a684	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 10V, Negative-QTOF	splash10-0002-0000000900-5b09e8be8f7abce69642	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 20V, Negative-QTOF	splash10-00ks-0100007900-69fb87069f566d04025d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 5 40V, Negative-QTOF	splash10-05nv-4400029700-2fa7383311cd46bb87e3	2021-09-24	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

FDB011424

KNApSAcK ID

Not Available

Chemspider ID

398961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

452941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for C.I. Acid Green 5 (HMDB0033391)

MOL for HMDB0033391 (C.I. Acid Green 5)

3D MOL for HMDB0033391 (C.I. Acid Green 5)

3D SDF for HMDB0033391 (C.I. Acid Green 5)

3D-SDF for HMDB0033391 (C.I. Acid Green 5)

PDB for HMDB0033391 (C.I. Acid Green 5)

3D PDB for HMDB0033391 (C.I. Acid Green 5)

SMILES for HMDB0033391 (C.I. Acid Green 5)

INCHI for HMDB0033391 (C.I. Acid Green 5)

Structure for HMDB0033391 (C.I. Acid Green 5)

3D Structure for HMDB0033391 (C.I. Acid Green 5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra