Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:47:55 UTC

Update Date

2021-09-24 06:47:55 UTC

HMDB ID

HMDB0304058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-amino-4,6-dinitrotoluene glucoside

Description

2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol.

Structure

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


  Mrv1533005141512322D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 O   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
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  5  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 22  2  0  0  0  0
M  CHG  4  18   1  20  -1  23   1  25  -1
M  END

HMDB0304058
     RDKit          3D
2-amino-4,6-dinitrotoluene glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5715    2.5581   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.0943   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.2734   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7890   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.0573   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.7274   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.5961   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.6397   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.8703   -1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.6422    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -0.6102    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.5106    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.4868    2.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.7783    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4567    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.0866   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -1.6131   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.0353   -0.5325 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4422   -3.5163   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -3.8538   -0.6558 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1689   -0.7900   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5756   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3725   -0.1583 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1850    0.9473    0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    2.6418   -0.6535 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9001    3.0125   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.9475    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.9314    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.8189   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.7951   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.4626    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178    0.5873   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -0.1955   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.6099   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.5513    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.2609    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.5256    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.1078    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.8803    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.6989    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.8182   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -1.2360   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 21 42  1  0
M  CHG  4  18   1  20  -1  23   1  25  -1
M  END


  Mrv1533005141512322D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 O   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
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  5  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 22  2  0  0  0  0
M  CHG  4  18   1  20  -1  23   1  25  -1
M  END
> <DATABASE_ID>
HMDB0304058

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(C=C1NC1OC(CO)C(O)C(O)C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3

> <INCHI_KEY>
CMGFICSLNOXZET-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O9

> <MOLECULAR_WEIGHT>
359.291

> <EXACT_MASS>
359.096479139

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.232215219404374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5745484380000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.595607646060799

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.135363049962516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.88673292580122

> <JCHEM_POLAR_SURFACE_AREA>
188.46

> <JCHEM_REFRACTIVITY>
81.59609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304058
     RDKit          3D
2-amino-4,6-dinitrotoluene glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5715    2.5581   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.0943   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.2734   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7890   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.0573   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.7274   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.5961   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.6397   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.8703   -1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.6422    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -0.6102    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.5106    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.4868    2.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.7783    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4567    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.0866   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -1.6131   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.0353   -0.5325 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4422   -3.5163   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -3.8538   -0.6558 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1689   -0.7900   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5756   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3725   -0.1583 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1850    0.9473    0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    2.6418   -0.6535 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9001    3.0125   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.9475    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.9314    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.8189   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.7951   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.4626    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178    0.5873   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -0.1955   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.6099   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.5513    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.2609    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.5256    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.1078    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.8803    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.6989    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.8182   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -1.2360   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 21 42  1  0
M  CHG  4  18   1  20  -1  23   1  25  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+1
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5                                                  
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23    2                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0304058
HETATM    1  C1  UNL     1       2.571   2.558  -0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.692   1.094  -0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.583   0.273  -0.461  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.265   0.789  -0.552  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.930  -0.057  -0.548  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.992   0.727  -0.832  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.174   0.596  -0.227  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.335   0.640  -1.204  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.350   1.870  -1.898  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.350  -0.642   0.635  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.564  -0.610   1.276  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.172  -0.511   1.615  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.234  -1.487   2.582  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.951  -0.778   0.757  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.142  -0.457   1.560  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.815  -1.087  -0.524  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.101  -1.613  -0.467  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.315  -3.035  -0.533  1.00  0.00           N1+
HETATM   19  O6  UNL     1       4.442  -3.516  -0.479  1.00  0.00           O  
HETATM   20  O7  UNL     1       2.242  -3.854  -0.656  1.00  0.00           O1-
HETATM   21  C12 UNL     1       4.169  -0.790  -0.346  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.976   0.576  -0.280  1.00  0.00           C  
HETATM   23  N3  UNL     1       5.145   1.373  -0.158  1.00  0.00           N1+
HETATM   24  O8  UNL     1       6.185   0.947   0.390  1.00  0.00           O  
HETATM   25  O9  UNL     1       5.135   2.642  -0.653  1.00  0.00           O1-
HETATM   26  H1  UNL     1       2.900   3.013  -1.189  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.253   2.947   0.590  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.585   2.931   0.050  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.151   1.819  -0.630  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.797  -0.795  -1.357  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.352   1.463   0.478  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.318   0.587  -0.676  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.327  -0.195  -1.919  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.427   2.610  -1.246  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.181  -1.551   0.022  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.232  -1.261   0.900  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.212   0.526   2.002  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.962  -2.108   2.372  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.940  -1.880   0.626  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.070  -0.699   2.484  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.039  -1.818  -0.631  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.165  -1.236  -0.303  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   22
CONECT    3    4   16
CONECT    4    5   29
CONECT    5    6   14   30
CONECT    6    7
CONECT    7    8   10   31
CONECT    8    9   32   33
CONECT    9   34
CONECT   10   11   12   35
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   39
CONECT   15   40
CONECT   16   17   17   41
CONECT   17   18   21
CONECT   18   19   19   20
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   24   24   25
END

HMDB0304058
     RDKit          3D
2-amino-4,6-dinitrotoluene glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5715    2.5581   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.0943   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.2734   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7890   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.0573   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.7274   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.5961   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.6397   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.8703   -1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.6422    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -0.6102    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.5106    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.4868    2.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.7783    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.4567    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.0866   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -1.6131   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.0353   -0.5325 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4422   -3.5163   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -3.8538   -0.6558 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1689   -0.7900   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5756   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3725   -0.1583 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1850    0.9473    0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    2.6418   -0.6535 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9001    3.0125   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.9475    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.9314    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.8189   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.7951   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.4626    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178    0.5873   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -0.1955   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.6099   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.5513    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.2609    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.5256    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.1078    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.8803    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.6989    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.8182   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -1.2360   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 21 42  1  0
M  CHG  4  18   1  20  -1  23   1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇N₃O₉

Average Molecular Weight

359.291

Monoisotopic Molecular Weight

359.096479139

IUPAC Name

2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1=C(C=C(C=C1NC1OC(CO)C(O)C(O)C1O)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3

InChI Key

CMGFICSLNOXZET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Glycosyl compound
N-glycosyl compound
Nitrobenzene
Nitroaromatic compound
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
C-nitro compound
Organic nitro compound
Secondary alcohol
Organic oxoazanium
Oxacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

an aromatic compound (CPD-10452 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

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	-0.43	ALOGPS
logP	-0.57	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.6 m³·mol⁻¹	ChemAxon
Polarizability	32.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	180.367	32859911
AllCCS	[M+H-H2O]+	177.492	32859911
AllCCS	[M+Na]+	183.781	32859911
AllCCS	[M+NH4]+	183.02	32859911
AllCCS	[M-H]-	175.268	32859911
AllCCS	[M+Na-2H]-	175.11	32859911
AllCCS	[M+HCOO]-	175.067	32859911
DeepCCS	[M+H]+	175.236	30932474
DeepCCS	[M-H]-	171.976	30932474
DeepCCS	[M-2H]-	206.228	30932474
DeepCCS	[M+Na]+	182.734	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-amino-4,6-dinitrotoluene glucoside,5TMS,isomer #1	CC1=C(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3037.1	Semi standard non polar	33892256
2-amino-4,6-dinitrotoluene glucoside,5TMS,isomer #1	CC1=C(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3122.4	Standard non polar	33892256
2-amino-4,6-dinitrotoluene glucoside,5TMS,isomer #1	CC1=C(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3244.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 10V, Positive-QTOF	splash10-03di-0109000000-2028afcdc15c2f291370	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 20V, Positive-QTOF	splash10-00dm-2609000000-63fa447f313c4624152f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 40V, Positive-QTOF	splash10-0002-4931000000-3d24fb14407503cfe416	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 10V, Negative-QTOF	splash10-052o-0059000000-881d9bbf4946870a9a6d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 20V, Negative-QTOF	splash10-00ko-0193000000-b25373989d624ec9bc97	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-amino-4,6-dinitrotoluene glucoside 40V, Negative-QTOF	splash10-006x-9060000000-d7f28e5279ee8569ea15	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030321

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479677

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

Not Available

Showing metabocard for 2-amino-4,6-dinitrotoluene glucoside (HMDB0304058)

MOL for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

3D MOL for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

3D SDF for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

3D-SDF for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

PDB for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

3D PDB for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

SMILES for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

INCHI for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

Structure for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

3D Structure for HMDB0304058 (2-amino-4,6-dinitrotoluene glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra