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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:06:23 UTC

Update Date

2021-09-26 23:07:44 UTC

HMDB ID

HMDB0254031

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucocrystal Violet

Description

4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review very few articles have been published on 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leucocrystal violet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leucocrystal Violet is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306031606552D          

 28 30  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0254031
     RDKit          3D
Leucocrystal Violet
 59 61  0  0  0  0  0  0  0  0999 V2000
   -4.4345   -4.6123    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -3.2076   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -2.6435   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -2.4189    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -1.0769   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2806   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7963    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.0514    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.4601    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    2.0781   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.4215   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    4.1761    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    5.5330   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    6.5975    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    5.8901   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    3.5610    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.2447    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.5536    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8215    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.3969    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.7429    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -2.3490   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.5167   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -3.7970   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -1.4939   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.9036   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -2.1322    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.9365    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.2381   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -4.8070    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -4.9199    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -2.6117   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.6743   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -3.3238   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.6468   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.7682   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0782    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.5254   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.8654   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    7.1919   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    7.2053    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    6.1626    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    6.1168   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    6.8111   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    5.0485   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    4.1373    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.7457    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.5576    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.5932    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -1.0368    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -0.7856   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.2207   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -4.0943   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -4.1913   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -4.2774    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.7618   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.7482   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -2.5292    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -3.9720    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 17  9  1  0
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  END


  Mrv1652306031606552D          

 28 30  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254031

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

> <INCHI_KEY>
OAZWDJGLIYNYMU-UHFFFAOYSA-N

> <FORMULA>
C25H31N3

> <MOLECULAR_WEIGHT>
373.544

> <EXACT_MASS>
373.25179801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59706876136441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.809994488000001

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3615296805744785

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
123.7246

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254031
     RDKit          3D
Leucocrystal Violet
 59 61  0  0  0  0  0  0  0  0999 V2000
   -4.4345   -4.6123    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -3.2076   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -2.6435   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -2.4189    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -1.0769   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2806   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7963    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.0514    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.4601    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    2.0781   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.4215   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    4.1761    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    5.5330   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    6.5975    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    5.8901   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    3.5610    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.2447    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.5536    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8215    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.3969    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.7429    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -2.3490   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.5167   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -3.7970   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -1.4939   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.9036   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -2.1322    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.9365    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.2381   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -4.8070    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -4.9199    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -2.6117   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.6743   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -3.3238   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.6468   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.7682   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0782    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.5254   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.8654   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    7.1919   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    7.2053    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    6.1626    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    6.1168   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    6.8111   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    5.0485   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    4.1373    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.7457    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.5576    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.5932    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -1.0368    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -0.7856   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.2207   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -4.0943   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -4.1913   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -4.2774    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.7618   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.7482   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -2.5292    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -3.9720    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 17  9  1  0
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   13   19                                                       
CONECT    8   14   19                                                       
CONECT    9   15   20                                                       
CONECT   10   16   20                                                       
CONECT   11   17   21                                                       
CONECT   12   18   21                                                       
CONECT   13    7   22                                                       
CONECT   14    8   22                                                       
CONECT   15    9   23                                                       
CONECT   16   10   23                                                       
CONECT   17   11   24                                                       
CONECT   18   12   24                                                       
CONECT   19    7    8   25                                                  
CONECT   20    9   10   25                                                  
CONECT   21   11   12   25                                                  
CONECT   22   13   14   26                                                  
CONECT   23   15   16   27                                                  
CONECT   24   17   18   28                                                  
CONECT   25   19   20   21                                                  
CONECT   26    1    2   22                                                  
CONECT   27    3    4   23                                                  
CONECT   28    5    6   24                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254031
HETATM    1  C1  UNL     1      -4.434  -4.612   0.077  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.398  -3.208  -0.305  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.506  -2.644  -1.001  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.259  -2.419   0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.240  -1.077  -0.312  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.153  -0.281  -0.001  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.051  -0.796   0.652  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.121   0.051   1.007  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.061   1.460   0.620  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.587   2.078  -0.414  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.326   3.422  -0.707  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.572   4.176   0.010  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.867   5.533  -0.256  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.091   6.598   0.338  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.963   5.890  -1.135  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.231   3.561   1.057  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.975   2.245   1.343  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.411  -0.554   0.646  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.369  -0.822   1.611  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.586  -1.397   1.371  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.898  -1.743   0.064  1.00  0.00           C  
HETATM   22  N3  UNL     1       5.152  -2.349  -0.218  1.00  0.00           N  
HETATM   23  C20 UNL     1       6.340  -1.517  -0.432  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.201  -3.797  -0.288  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.974  -1.494  -0.930  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.736  -0.904  -0.647  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.095  -2.132   0.971  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.166  -2.936   0.670  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.995  -5.238  -0.725  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.999  -4.807   1.075  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.513  -4.920   0.167  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.241  -2.612  -2.084  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.852  -1.674  -0.597  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.400  -3.324  -0.948  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.111  -0.647  -0.833  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.128   0.768  -0.257  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.077   0.078   2.151  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.308   1.525  -1.002  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.852   3.865  -1.522  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.364   7.192  -0.475  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.758   7.205   0.982  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.693   6.163   0.990  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.511   6.117  -2.134  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.485   6.811  -0.745  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.664   5.048  -1.235  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.941   4.137   1.628  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.477   1.746   2.155  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.145  -0.558   2.641  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.318  -1.593   2.151  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.623  -1.037   0.543  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.212  -0.786  -1.228  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.182  -2.221  -0.647  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.129  -4.094  -0.857  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.364  -4.191  -0.911  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.269  -4.277   0.693  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.210  -1.762  -1.962  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.050  -0.748  -1.483  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.208  -2.529   1.491  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.149  -3.972   0.941  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5    5   28
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   27
CONECT    8    9   18   37
CONECT    9   10   10   17
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   16
CONECT   13   14   15
CONECT   14   40   41   42
CONECT   15   43   44   45
CONECT   16   17   17   46
CONECT   17   47
CONECT   18   19   19   26
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   25
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26   26   56
CONECT   26   57
CONECT   27   28   28   58
CONECT   28   59
END

HMDB0254031
     RDKit          3D
Leucocrystal Violet
 59 61  0  0  0  0  0  0  0  0999 V2000
   -4.4345   -4.6123    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -3.2076   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -2.6435   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -2.4189    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -1.0769   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2806   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7963    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.0514    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.4601    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    2.0781   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.4215   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    4.1761    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    5.5330   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    6.5975    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    5.8901   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    3.5610    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.2447    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.5536    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8215    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.3969    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.7429    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -2.3490   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.5167   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -3.7970   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -1.4939   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.9036   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -2.1322    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.9365    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -5.2381   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -4.8070    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -4.9199    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -2.6117   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.6743   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -3.3238   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.6468   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.7682   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0782    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.5254   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.8654   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    7.1919   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    7.2053    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    6.1626    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    6.1168   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    6.8111   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    5.0485   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    4.1373    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.7457    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.5576    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.5932    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -1.0368    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -0.7856   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.2207   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -4.0943   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -4.1913   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -4.2774    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.7618   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.7482   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -2.5292    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -3.9720    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
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  8 18  1  0
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  7 27  1  0
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 17  9  1  0
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  1 29  1  0
  1 30  1  0
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  3 33  1  0
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  6 36  1  0
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 23 50  1  0
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 28 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Leucogentian violet	MeSH

Chemical Formula

C₂₅H₃₁N₃

Average Molecular Weight

373.544

Monoisotopic Molecular Weight

373.25179801

IUPAC Name

4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

Traditional Name

4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

InChI Key

OAZWDJGLIYNYMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Monocyclic benzene moiety
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.93	ALOGPS
logP	5.81	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.72 m³·mol⁻¹	ChemAxon
Polarizability	45.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.342	30932474
DeepCCS	[M-H]-	191.984	30932474
DeepCCS	[M-2H]-	225.871	30932474
DeepCCS	[M+Na]+	201.04	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucocrystal Violet	CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C	3948.8	Standard polar	33892256
Leucocrystal Violet	CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C	3051.5	Standard non polar	33892256
Leucocrystal Violet	CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C	3396.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucocrystal Violet GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-0259000000-9f8ed12a7ce8b78c5ffb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucocrystal Violet GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Leucocrystal Violet 10V, Positive-QTOF	splash10-00di-0009000000-9dffee6defcab66ff4de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 20V, Positive-QTOF	splash10-00di-0009000000-f5b1828ef37a00849a9f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 40V, Positive-QTOF	splash10-0g29-1329000000-b14934798eebef3ed28b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 10V, Negative-QTOF	splash10-00di-0009000000-73bcfc32c9f9390f34d1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 20V, Negative-QTOF	splash10-00di-0009000000-badc254b6381e0ed4e31	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 40V, Negative-QTOF	splash10-0fk9-1549000000-473ea780da66e58fec7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 10V, Positive-QTOF	splash10-00di-0009000000-d192519c1c737432821e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 20V, Positive-QTOF	splash10-00di-0019000000-7027273362b3dc03813f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 40V, Positive-QTOF	splash10-00dr-0279000000-a14246f637e79c6ac73a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 10V, Negative-QTOF	splash10-00di-0009000000-d626ff11676fa76f653c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 20V, Negative-QTOF	splash10-00di-0009000000-4fcec9d8f4ea5725d624	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocrystal Violet 40V, Negative-QTOF	splash10-0fa9-0691000000-967964b281f38233e24d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Leucocrystal Violet (HMDB0254031)

MOL for HMDB0254031 (Leucocrystal Violet)

3D MOL for HMDB0254031 (Leucocrystal Violet)

3D SDF for HMDB0254031 (Leucocrystal Violet)

3D-SDF for HMDB0254031 (Leucocrystal Violet)

PDB for HMDB0254031 (Leucocrystal Violet)

3D PDB for HMDB0254031 (Leucocrystal Violet)

SMILES for HMDB0254031 (Leucocrystal Violet)

INCHI for HMDB0254031 (Leucocrystal Violet)

Structure for HMDB0254031 (Leucocrystal Violet)

3D Structure for HMDB0254031 (Leucocrystal Violet)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra