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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:03 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033385

Secondary Accession Numbers

HMDB33385

Metabolite Identification

Common Name

C.I. Acid Violet 49

Description

C.I. Acid Violet 49 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 Violet 49.

Structure

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

  Mrv0541 02241220322D          

 50 54  0  0  0  0            999 V2000
   -0.6665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.2069    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    0.9216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7114    2.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    0.8102    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 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  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 20  2  0  0  0  0
  8  9  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
 12 34  1  0  0  0  0
 13 14  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
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  CHG  2  20   1  33  -1
M  END

HMDB0033385
     RDKit          3D
C.I. Acid Violet 49
 91 95  0  0  0  0  0  0  0  0999 V2000
   -6.9045   -0.5158   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.0655    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    0.6758   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.9022   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    2.8581   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007    3.6488    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852    4.5321    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    4.5990    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.8108    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7103    3.9219   -0.0599 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.0459    3.7189   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1826    5.2726    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    2.7750    0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    2.9427   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    0.1230   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.9524    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.5176    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -1.0762   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.7492    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.1034    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -1.7832    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.1420    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    0.2850    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    0.9266    1.2015 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2857    0.1714    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.4073    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    2.3540    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    3.0274    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1804    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    3.8205    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    4.3152    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883    4.1510   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    4.7608   -2.1667 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6542    5.1572   -2.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679    5.9440   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    3.5878   -3.1273 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5114    3.5099   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9950    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3323    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -3.2012   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -3.6795   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -5.0239   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -5.9033   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -7.2991   -0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -8.1976    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -7.8109   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -5.4132    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -4.0469    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -0.0091   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.5805   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046    0.0675   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775   -1.6017   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9332   -0.4925   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    0.9067    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -0.6329    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248    1.6705   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    2.3749   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    3.6226    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    5.1675    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428    5.3004    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    2.7262    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.3442   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.3462    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -2.3543    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -2.8594    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.7257    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -0.8878    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.5474    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.7242   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6103   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    1.0893    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    2.5601    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.8378    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    2.8051    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    3.9363    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102    4.8201    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    3.3814   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.0708    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.9438    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -2.9962   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -5.3964   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -8.0905    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -9.2298    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -8.0025    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -8.9193   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -7.3838   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -7.4119   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -6.0498    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -3.6403    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.4033   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.4028   -1.6182 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  1  0
 44 46  1  0
 43 47  1  0
 47 48  2  0
 18 49  1  0
 49 50  2  0
 14  5  1  0
 50 15  1  0
 39 20  1  0
 48 40  1  0
 37 28  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 17 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 41 80  1  0
 42 81  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
M  CHG  2  24   1  36  -1
M  END

  Mrv0541 02241220322D          

 50 54  0  0  0  0            999 V2000
   -0.6665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  CHG  2  20   1  33  -1
M  END
> <DATABASE_ID>
HMDB0033385

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)

> <INCHI_KEY>
IHZXTIBMKNSJCJ-UHFFFAOYSA-N

> <FORMULA>
C39H41N3O6S2

> <MOLECULAR_WEIGHT>
711.889

> <EXACT_MASS>
711.243677439

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
77.35173525401262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.517025640147831

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.5270789153857738

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.212702385625863

> <JCHEM_PKA_STRONGEST_BASIC>
4.567183916728616

> <JCHEM_POLAR_SURFACE_AREA>
121.05999999999999

> <JCHEM_REFRACTIVITY>
224.84959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033385
     RDKit          3D
C.I. Acid Violet 49
 91 95  0  0  0  0  0  0  0  0999 V2000
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 47 48  2  0
 18 49  1  0
 49 50  2  0
 14  5  1  0
 50 15  1  0
 39 20  1  0
 48 40  1  0
 37 28  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 17 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 41 80  1  0
 42 81  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  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      -1.244   0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.295   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.065  -0.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.065   1.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.014   1.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.556   1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.328   0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.556  -0.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.014  -0.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.398   0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.730   1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.730   3.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.398   4.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.065   3.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.065  -2.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.396  -3.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.725  -2.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.725  -0.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.396  -0.181   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.867   0.386   0.000  0.00  0.00           N+1
HETATM   21  C   UNK     0      -6.637  -0.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.637   1.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.867   3.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.176  -0.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.945   0.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.487   0.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.259  -0.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.487  -2.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.945  -2.284   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0     -11.257   1.720   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0     -10.169   2.808   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.345   0.632   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.026   3.054   0.000  0.00  0.00           O-1
HETATM   34  N   UNK     0       5.061   4.026   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.395   3.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.061   5.565   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.059  -3.257   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.393  -2.487   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.059  -4.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.725  -5.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.932  -2.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.702  -3.821   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.241  -3.821   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.011  -2.487   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.241  -1.156   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.702  -1.156   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0      11.011   0.178   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0       9.676   0.948   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.345  -0.591   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.780   1.512   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   15   19                                                  
CONECT    4    2   10   14                                                  
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19    3   18                                                       
CONECT   20    7   21   22                                                  
CONECT   21   20   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
CONECT   30   26   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   12   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   17   38   39                                                  
CONECT   38   37   41                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   41   45                                                       
CONECT   47   45   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0033385
HETATM    1  C1  UNL     1      -6.904  -0.516  -0.743  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.953   0.066   0.302  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.792   0.676  -0.303  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.015   1.902  -1.055  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.847   2.858  -0.239  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.301   3.649   0.736  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.085   4.532   1.481  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.435   4.599   1.220  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.998   3.811   0.244  1.00  0.00           C  
HETATM   10  S1  UNL     1      -9.710   3.922  -0.060  1.00  0.00           S  
HETATM   11  O1  UNL     1     -10.046   3.719  -1.503  1.00  0.00           O  
HETATM   12  O2  UNL     1     -10.183   5.273   0.402  1.00  0.00           O  
HETATM   13  O3  UNL     1     -10.507   2.775   0.880  1.00  0.00           O  
HETATM   14  C9  UNL     1      -7.194   2.943  -0.480  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.492   0.123  -0.199  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.255  -0.952   0.641  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.002  -1.518   0.719  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.911  -1.076  -0.007  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.378  -1.749   0.084  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.496  -1.103   0.297  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.794  -1.783   0.374  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.923  -1.142   0.646  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.946   0.285   0.886  1.00  0.00           C  
HETATM   24  N2  UNL     1       5.057   0.927   1.201  1.00  0.00           N1+
HETATM   25  C19 UNL     1       6.286   0.171   1.319  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.134   0.407   0.107  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.028   2.354   1.396  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.294   3.027   1.010  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.266   3.180   1.989  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.434   3.821   1.663  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.674   4.315   0.403  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.688   4.151  -0.559  1.00  0.00           C  
HETATM   33  S2  UNL     1       7.949   4.761  -2.167  1.00  0.00           S  
HETATM   34  O4  UNL     1       6.654   5.157  -2.798  1.00  0.00           O  
HETATM   35  O5  UNL     1       8.868   5.944  -2.064  1.00  0.00           O  
HETATM   36  O6  UNL     1       8.680   3.588  -3.127  1.00  0.00           O1-
HETATM   37  C27 UNL     1       6.511   3.510  -0.245  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.680   0.995   0.818  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.552   0.332   0.543  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.332  -3.201  -0.019  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.356  -3.679  -1.146  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.491  -5.024  -1.322  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.049  -5.903  -0.392  1.00  0.00           C  
HETATM   44  N3  UNL     1      -0.093  -7.299  -0.572  1.00  0.00           N  
HETATM   45  C34 UNL     1       0.471  -8.198   0.394  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.815  -7.811  -1.740  1.00  0.00           C  
HETATM   47  C36 UNL     1       0.720  -5.413   0.706  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.864  -4.047   0.897  1.00  0.00           C  
HETATM   49  C38 UNL     1      -1.148  -0.009  -0.839  1.00  0.00           C  
HETATM   50  C39 UNL     1      -2.409   0.581  -0.936  1.00  0.00           C  
HETATM   51  H1  UNL     1      -6.905   0.068  -1.675  1.00  0.00           H  
HETATM   52  H2  UNL     1      -6.677  -1.602  -0.898  1.00  0.00           H  
HETATM   53  H3  UNL     1      -7.933  -0.492  -0.318  1.00  0.00           H  
HETATM   54  H4  UNL     1      -6.566   0.907   0.775  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.789  -0.633   1.105  1.00  0.00           H  
HETATM   56  H6  UNL     1      -5.525   1.671  -2.012  1.00  0.00           H  
HETATM   57  H7  UNL     1      -4.034   2.375  -1.231  1.00  0.00           H  
HETATM   58  H8  UNL     1      -4.255   3.623   0.964  1.00  0.00           H  
HETATM   59  H9  UNL     1      -5.680   5.167   2.256  1.00  0.00           H  
HETATM   60  H10 UNL     1      -8.043   5.300   1.816  1.00  0.00           H  
HETATM   61  H11 UNL     1     -10.151   2.726   1.792  1.00  0.00           H  
HETATM   62  H12 UNL     1      -7.708   2.344  -1.243  1.00  0.00           H  
HETATM   63  H13 UNL     1      -4.063  -1.346   1.237  1.00  0.00           H  
HETATM   64  H14 UNL     1      -1.892  -2.354   1.398  1.00  0.00           H  
HETATM   65  H15 UNL     1       2.848  -2.859   0.183  1.00  0.00           H  
HETATM   66  H16 UNL     1       4.824  -1.726   0.667  1.00  0.00           H  
HETATM   67  H17 UNL     1       6.160  -0.888   1.545  1.00  0.00           H  
HETATM   68  H18 UNL     1       6.854   0.547   2.250  1.00  0.00           H  
HETATM   69  H19 UNL     1       6.519   0.724  -0.762  1.00  0.00           H  
HETATM   70  H20 UNL     1       7.525  -0.610  -0.223  1.00  0.00           H  
HETATM   71  H21 UNL     1       7.978   1.089   0.231  1.00  0.00           H  
HETATM   72  H22 UNL     1       4.795   2.560   2.456  1.00  0.00           H  
HETATM   73  H23 UNL     1       4.253   2.838   0.715  1.00  0.00           H  
HETATM   74  H24 UNL     1       7.111   2.805   2.991  1.00  0.00           H  
HETATM   75  H25 UNL     1       9.195   3.936   2.443  1.00  0.00           H  
HETATM   76  H26 UNL     1       9.610   4.820   0.171  1.00  0.00           H  
HETATM   77  H27 UNL     1       5.735   3.381  -1.010  1.00  0.00           H  
HETATM   78  H28 UNL     1       2.628   2.071   1.004  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.640   0.944   0.528  1.00  0.00           H  
HETATM   80  H30 UNL     1      -0.776  -2.996  -1.870  1.00  0.00           H  
HETATM   81  H31 UNL     1      -1.023  -5.396  -2.194  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.039  -8.090   1.381  1.00  0.00           H  
HETATM   83  H33 UNL     1       0.375  -9.230   0.019  1.00  0.00           H  
HETATM   84  H34 UNL     1       1.550  -8.002   0.507  1.00  0.00           H  
HETATM   85  H35 UNL     1      -0.832  -8.919  -1.694  1.00  0.00           H  
HETATM   86  H36 UNL     1      -1.841  -7.384  -1.666  1.00  0.00           H  
HETATM   87  H37 UNL     1      -0.301  -7.412  -2.630  1.00  0.00           H  
HETATM   88  H38 UNL     1       1.160  -6.050   1.458  1.00  0.00           H  
HETATM   89  H39 UNL     1       1.372  -3.640   1.762  1.00  0.00           H  
HETATM   90  H40 UNL     1      -0.368   0.403  -1.468  1.00  0.00           H  
HETATM   91  H41 UNL     1      -2.519   1.403  -1.618  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   15
CONECT    4    5   56   57
CONECT    5    6    6   14
CONECT    6    7   58
CONECT    7    8    8   59
CONECT    8    9   60
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   61
CONECT   14   62
CONECT   15   16   16   50
CONECT   16   17   63
CONECT   17   18   18   64
CONECT   18   19   49
CONECT   19   20   20   40
CONECT   20   21   39
CONECT   21   22   22   65
CONECT   22   23   66
CONECT   23   24   24   38
CONECT   24   25   27
CONECT   25   26   67   68
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   29   29   37
CONECT   29   30   74
CONECT   30   31   31   75
CONECT   31   32   76
CONECT   32   33   37   37
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   77
CONECT   38   39   39   78
CONECT   39   79
CONECT   40   41   41   48
CONECT   41   42   80
CONECT   42   43   43   81
CONECT   43   44   47
CONECT   44   45   46
CONECT   45   82   83   84
CONECT   46   85   86   87
CONECT   47   48   48   88
CONECT   48   89
CONECT   49   50   50   90
CONECT   50   91
END

HMDB0033385
     RDKit          3D
C.I. Acid Violet 49
 91 95  0  0  0  0  0  0  0  0999 V2000
   -6.9045   -0.5158   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.0655    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    0.6758   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.9022   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    2.8581   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007    3.6488    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852    4.5321    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    4.5990    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.8108    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7103    3.9219   -0.0599 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.0459    3.7189   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1826    5.2726    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    2.7750    0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    2.9427   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    0.1230   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.9524    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.5176    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -1.0762   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.7492    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.1034    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -1.7832    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.1420    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    0.2850    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    0.9266    1.2015 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2857    0.1714    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.4073    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    2.3540    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    3.0274    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1804    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    3.8205    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    4.3152    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883    4.1510   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    4.7608   -2.1667 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6542    5.1572   -2.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679    5.9440   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    3.5878   -3.1273 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5114    3.5099   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9950    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3323    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -3.2012   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -3.6795   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -5.0239   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -5.9033   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -7.2991   -0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -8.1976    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -7.8109   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -5.4132    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -4.0469    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -0.0091   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.5805   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046    0.0675   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775   -1.6017   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9332   -0.4925   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    0.9067    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -0.6329    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248    1.6705   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    2.3749   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    3.6226    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    5.1675    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428    5.3004    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    2.7262    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.3442   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.3462    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -2.3543    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -2.8594    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.7257    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -0.8878    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.5474    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.7242   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6103   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    1.0893    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    2.5601    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.8378    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    2.8051    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    3.9363    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102    4.8201    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    3.3814   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.0708    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.9438    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -2.9962   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -5.3964   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -8.0905    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -9.2298    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -8.0025    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -8.9193   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -7.3838   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -7.4119   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -6.0498    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -3.6403    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.4033   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.4028   -1.6182 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  1  0
 44 46  1  0
 43 47  1  0
 47 48  2  0
 18 49  1  0
 49 50  2  0
 14  5  1  0
 50 15  1  0
 39 20  1  0
 48 40  1  0
 37 28  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 17 64  1  0
 21 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 41 80  1  0
 42 81  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
M  CHG  2  24   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
A.f. violet no 1	HMDB
A.F. violet no. 1	HMDB
Acid fast violet 5BN	HMDB
Acid violet	HMDB
Acid violet 49	HMDB
Acid violet 4BNP	HMDB
Acid violet 4BNS	HMDB
Acid violet 5b	HMDB
Acid violet 5BN	HMDB
Acid violet 6b	HMDB
Acid violet S	HMDB
Acilan violet S4BN	HMDB
Acilon violet S 4BN	HMDB
AF violet no. 1	HMDB
Aizen acid violet 5BH	HMDB
Aizen FOOD violet no. 1	HMDB
Atlantic acid violet 4BNS	HMDB
Benzyl violet	HMDB
Benzyl violet 3b	HMDB
BENZYL violet 48	HMDB
Benzyl violet 4b	HMDB
C.I. 42640	HMDB
C.I. acid violet 49 (sodium salt)	HMDB
C.I. FOOD violet 2	HMDB
Calcocid violet 4BNS	HMDB
CI acid violet 49	HMDB
CI acid violet 49, sodium salt	HMDB
CI FOOD violet 2	HMDB
Cogilor violet 411.12	HMDB
Coomassie violet	HMDB
D And c violet no. 1	HMDB
Eriosin violet 3b	HMDB
Fast acid violet 5BN	HMDB
FD & C viole T #1 (benzyl violet 48)	HMDB
FD & C violet #1 (benzyl violet 48)	HMDB
FD & c violet 1	HMDB
FD & C violet no. 1	HMDB
FD And C violet 1	HMDB
FD And C violet no. 1	HMDB
FD&C violet no. 1	HMDB
FOOD Violet 2	HMDB
Formyl violet S4BN	HMDB
Hidacid wool violet 5b	HMDB
Intracid violet 4BNS	HMDB
Kiton violet 4BNS	HMDB
N-[4-[[4-(dimethylamino)Phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfobenzenemethanaminium inner salt, 9ci	HMDB
Orient water violet 1	HMDB
Pergacid violet 2b	HMDB
Pergacid violet 3b	HMDB
Polaxal viol et 6b	HMDB
Polaxal violet 6b	HMDB
Serva violet 49	HMDB
Sol ar violet 5BN	HMDB
Solar violet 5BN	HMDB
Tertracid brilliant violet 6b	HMDB
Tetracid brilliant violet 6b	HMDB
Violet 2	HMDB
Violet 5b	HMDB
Violet 5BN	HMDB
Violet 6b	HMDB
Violet no. 1	HMDB
Wool violet	HMDB
Wool violet 4BN	HMDB
Wool violet 5BN	HMDB
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonic acid	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonate	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonic acid	Generator
FOOD Violet no. 2	MeSH

Chemical Formula

C₃₉H₄₁N₃O₆S₂

Average Molecular Weight

711.889

Monoisotopic Molecular Weight

711.243677439

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1694-09-3

SMILES

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

InChI Identifier

InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0033385)

Food

Food (HMDB: HMDB0033385)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0033385)

Biological role

Nutrient (HMDB: HMDB0033385)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.03 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.52	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.85 m³·mol⁻¹	ChemAxon
Polarizability	77.35 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]+	269.486	30932474
DeepCCS	[M-H]-	267.591	30932474
DeepCCS	[M-2H]-	301.318	30932474
DeepCCS	[M+Na]+	275.333	30932474
AllCCS	[M+H]+	266.2	32859911
AllCCS	[M+H-H2O]+	265.4	32859911
AllCCS	[M+NH4]+	266.9	32859911
AllCCS	[M+Na]+	267.1	32859911
AllCCS	[M-H]-	240.1	32859911
AllCCS	[M+Na-2H]-	243.3	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Violet 49	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	9400.4	Standard polar	33892256
C.I. Acid Violet 49	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	4956.8	Standard non polar	33892256
C.I. Acid Violet 49	CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O	6621.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Violet 49,1TMS,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(N(C)C)C=C2)C=C1	6542.3	Semi standard non polar	33892256
C.I. Acid Violet 49,1TMS,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(N(C)C)C=C2)C=C1	5293.8	Standard non polar	33892256
C.I. Acid Violet 49,1TBDMS,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(N(C)C)C=C2)C=C1	6769.1	Semi standard non polar	33892256
C.I. Acid Violet 49,1TBDMS,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(N(C)C)C=C2)C=C1	5524.2	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 Violet 49 GC-MS (Non-derivatized) - 70eV, Positive	splash10-007p-3200139000-9ccc6eb7e8596a421164	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 Violet 49 10V, Positive-QTOF	splash10-03di-0000000900-32570385cdebf118cf14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 20V, Positive-QTOF	splash10-03di-1000001900-df2c0849840003634e83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 40V, Positive-QTOF	splash10-0gvo-2000009000-fd15413a266c2a4a897f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 10V, Negative-QTOF	splash10-03di-0000000900-fb560eaace21616c7c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 20V, Negative-QTOF	splash10-03di-0000000900-f386d155d2731867bed5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 40V, Negative-QTOF	splash10-00lr-9000020200-47d27f4861eaaa396dd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 10V, Positive-QTOF	splash10-03di-0000004900-4f326c5b0587774c3820	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 20V, Positive-QTOF	splash10-03ec-3000019500-635a4fe58398b05dc2a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 40V, Positive-QTOF	splash10-0fal-1502169100-b2d06179f71264a4221c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 10V, Negative-QTOF	splash10-03di-0000000900-b7bb6084f763713598b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 20V, Negative-QTOF	splash10-0w30-0100009300-d8e07d383ff9e87850f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Violet 49 40V, Negative-QTOF	splash10-0zgi-2200029100-d3bcf239329d941b8cef	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

FDB011415

KNApSAcK ID

Not Available

Chemspider ID

3837707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4648096

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1379041

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 Violet 49 (HMDB0033385)

MOL for HMDB0033385 (C.I. Acid Violet 49)

3D MOL for HMDB0033385 (C.I. Acid Violet 49)

3D SDF for HMDB0033385 (C.I. Acid Violet 49)

3D-SDF for HMDB0033385 (C.I. Acid Violet 49)

PDB for HMDB0033385 (C.I. Acid Violet 49)

3D PDB for HMDB0033385 (C.I. Acid Violet 49)

SMILES for HMDB0033385 (C.I. Acid Violet 49)

INCHI for HMDB0033385 (C.I. Acid Violet 49)

Structure for HMDB0033385 (C.I. Acid Violet 49)

3D Structure for HMDB0033385 (C.I. Acid Violet 49)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra