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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:13:01 UTC

Update Date

2021-09-26 23:10:28 UTC

HMDB ID

HMDB0255550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Netobimin

Description

Netobimin, also known as tobatin, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on Netobimin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Netobimin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Netobimin 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


  Mrv1652309112117132D          

 27 27  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 S   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
    1.4289    0.8250    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
    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 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END

HMDB0255550
     RDKit          3D
Netobimin
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.6490    1.1632   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.7230   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.7376   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.7169    0.5049 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.1603    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.8508    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.0213    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.2409    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -3.5115    1.7715 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7296   -4.1368    2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -4.0905    1.1342 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0310   -1.2186    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3181    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.2726   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    0.8480    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.9212    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    3.2456    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    3.1854    2.4183 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5813    2.9167    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    4.5125    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9951    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.5311   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.7603   -1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -2.6920   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.0153   -3.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.2251   -3.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.0202    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    1.8479    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    1.6844   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.2808    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.2540   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    0.6340   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.4654   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.7591   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.7194    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -2.8464    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.1742    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    2.0381   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.7170   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    3.4596    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    4.0298    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.4949    3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    0.2268   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -3.7200   -4.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -3.9771   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.9862   -4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.8193    0.1584 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  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  2  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
M  CHG  2   9   1  11  -1
M  END


  Mrv1652309112117132D          

 27 27  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 S   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
    1.4289    0.8250    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
    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 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0255550

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSC1=CC(NC(NC(=O)OC)=NCCS(O)(=O)=O)=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)

> <INCHI_KEY>
WCBVUETZRWGIJQ-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O7S2

> <MOLECULAR_WEIGHT>
420.46

> <EXACT_MASS>
420.077341348

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37827383318825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]amino})methylidene}amino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
2.342488713505887

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.162301799162656

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6238707736162104

> <JCHEM_PKA_STRONGEST_BASIC>
4.110780945919276

> <JCHEM_POLAR_SURFACE_AREA>
160.22999999999996

> <JCHEM_REFRACTIVITY>
100.82849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]amino})methylidene}amino)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255550
     RDKit          3D
Netobimin
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.6490    1.1632   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.7230   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.7376   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.7169    0.5049 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.1603    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.8508    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.0213    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.2409    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -3.5115    1.7715 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7296   -4.1368    2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -4.0905    1.1342 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0310   -1.2186    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3181    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.2726   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    0.8480    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.9212    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    3.2456    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    3.1854    2.4183 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5813    2.9167    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    4.5125    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9951    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.5311   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.7603   -1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -2.6920   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.0153   -3.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.2251   -3.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.0202    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    1.8479    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    1.6844   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.2808    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.2540   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    0.6340   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.4654   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.7591   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.7194    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -2.8464    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.1742    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    2.0381   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.7170   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    3.4596    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    4.0298    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.4949    3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    0.2268   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -3.7200   -4.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -3.9771   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.9862   -4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.8193    0.1584 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  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  2  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
M  CHG  2   9   1  11  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O-1
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      10.669  -0.000   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.439  -1.334   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.899   1.334   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0255550
HETATM    1  C1  UNL     1       5.649   1.163  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.632   0.723  -1.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.499   1.738  -1.173  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.809   1.717   0.505  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.017   0.160   0.876  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.766  -0.851   1.435  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.109  -2.021   1.699  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.752  -2.241   1.438  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.209  -3.512   1.772  1.00  0.00           N1+
HETATM   10  O1  UNL     1       0.730  -4.137   2.717  1.00  0.00           O  
HETATM   11  O2  UNL     1      -0.835  -4.091   1.134  1.00  0.00           O1-
HETATM   12  C8  UNL     1       0.031  -1.219   0.883  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.343  -1.318   0.601  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.096  -0.273  -0.001  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.235   0.848   0.613  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.001   1.921   0.011  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.714   3.246   0.681  1.00  0.00           C  
HETATM   18  S2  UNL     1      -3.130   3.185   2.418  1.00  0.00           S  
HETATM   19  O3  UNL     1      -4.581   2.917   2.617  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.700   4.512   3.017  1.00  0.00           O  
HETATM   21  O5  UNL     1      -2.216   1.995   3.156  1.00  0.00           O  
HETATM   22  N4  UNL     1      -2.666  -0.531  -1.274  1.00  0.00           N  
HETATM   23  C12 UNL     1      -2.516  -1.760  -1.956  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.850  -2.692  -1.436  1.00  0.00           O  
HETATM   25  O7  UNL     1      -3.071  -2.015  -3.195  1.00  0.00           O  
HETATM   26  C13 UNL     1      -2.935  -3.225  -3.888  1.00  0.00           C  
HETATM   27  C14 UNL     1       0.684  -0.020   0.607  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.186   1.848   0.566  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.465   1.684  -0.699  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.081   0.281   0.370  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.196  -0.254  -0.919  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.070   0.634  -2.226  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.725   1.465  -1.910  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.895   2.759  -1.343  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.835  -0.719   1.656  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.680  -2.846   2.145  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.862  -2.174   0.837  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.625   2.038  -1.045  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.077   1.717  -0.022  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.643   3.460   0.570  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.358   4.030   0.236  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.738   1.495   3.822  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.235   0.227  -1.745  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.907  -3.720  -4.104  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.332  -3.977  -3.333  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.477  -2.986  -4.876  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.125   0.819   0.158  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   27   27
CONECT   13   14   37
CONECT   14   15   15   22
CONECT   15   16
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   42
CONECT   22   23   43
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   44   45   46
CONECT   27   47
END

HMDB0255550
     RDKit          3D
Netobimin
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.6490    1.1632   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.7230   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.7376   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.7169    0.5049 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.1603    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.8508    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.0213    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.2409    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -3.5115    1.7715 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7296   -4.1368    2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -4.0905    1.1342 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0310   -1.2186    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3181    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.2726   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    0.8480    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.9212    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    3.2456    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    3.1854    2.4183 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5813    2.9167    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    4.5125    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9951    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.5311   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.7603   -1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -2.6920   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.0153   -3.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.2251   -3.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.0202    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    1.8479    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    1.6844   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.2808    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.2540   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    0.6340   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.4654   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.7591   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.7194    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -2.8464    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.1742    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    2.0381   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.7170   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    3.4596    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    4.0298    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.4949    3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    0.2268   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -3.7200   -4.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -3.9771   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.9862   -4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.8193    0.1584 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  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  2  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
M  CHG  2   9   1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methoxycarbonyl-n'-(2-nitro-5-propylphenylthio)-n''-(2-ethylsulfonic acid)guanidine	MeSH
Tobatin	MeSH

Chemical Formula

C₁₄H₂₀N₄O₇S₂

Average Molecular Weight

420.46

Monoisotopic Molecular Weight

420.077341348

IUPAC Name

2-({[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]amino})methylidene}amino)ethane-1-sulfonic acid

Traditional Name

2-({[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]amino})methylidene}amino)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCSC1=CC(NC(NC(=O)OC)=NCCS(O)(=O)=O)=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)

InChI Key

WCBVUETZRWGIJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Aryl thioether
Nitroaromatic compound
Thiophenol ether
Alkylarylthioether
Methylcarbamate
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Carbamic acid ester
Alkanesulfonic acid
Guanidine
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Thioether
Sulfenyl compound
Carboximidamide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic zwitterion
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.86	ALOGPS
logP	2.34	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	4.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.83 m³·mol⁻¹	ChemAxon
Polarizability	40.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	186.104	30932474
DeepCCS	[M-H]-	183.746	30932474
DeepCCS	[M-2H]-	216.631	30932474
DeepCCS	[M+Na]+	192.827	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Netobimin	CCCSC1=CC(NC(NC(=O)OC)=NCCS(O)(=O)=O)=C(C=C1)[N+]([O-])=O	5231.7	Standard polar	33892256
Netobimin	CCCSC1=CC(NC(NC(=O)OC)=NCCS(O)(=O)=O)=C(C=C1)[N+]([O-])=O	3025.8	Standard non polar	33892256
Netobimin	CCCSC1=CC(NC(NC(=O)OC)=NCCS(O)(=O)=O)=C(C=C1)[N+]([O-])=O	3583.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Netobimin,1TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)=C1	3496.6	Semi standard non polar	33892256
Netobimin,1TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)=C1	3321.1	Standard non polar	33892256
Netobimin,1TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)=C1	5568.1	Standard polar	33892256
Netobimin,1TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C)=C1	3401.6	Semi standard non polar	33892256
Netobimin,1TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C)=C1	3287.0	Standard non polar	33892256
Netobimin,1TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C)=C1	5702.5	Standard polar	33892256
Netobimin,1TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)=C1	3396.2	Semi standard non polar	33892256
Netobimin,1TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)=C1	3294.5	Standard non polar	33892256
Netobimin,1TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)=C1	5848.1	Standard polar	33892256
Netobimin,2TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)[Si](C)(C)C)=C1	3392.2	Semi standard non polar	33892256
Netobimin,2TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)[Si](C)(C)C)=C1	3424.1	Standard non polar	33892256
Netobimin,2TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)NC(=O)OC)[Si](C)(C)C)=C1	5044.7	Standard polar	33892256
Netobimin,2TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)=C1	3397.2	Semi standard non polar	33892256
Netobimin,2TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)=C1	3439.9	Standard non polar	33892256
Netobimin,2TMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)=C1	5179.8	Standard polar	33892256
Netobimin,2TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	3270.9	Semi standard non polar	33892256
Netobimin,2TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	3476.6	Standard non polar	33892256
Netobimin,2TMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	5163.5	Standard polar	33892256
Netobimin,3TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	3276.1	Semi standard non polar	33892256
Netobimin,3TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	3591.0	Standard non polar	33892256
Netobimin,3TMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C)N(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C)=C1	4563.9	Standard polar	33892256
Netobimin,1TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)=C1	3715.7	Semi standard non polar	33892256
Netobimin,1TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)=C1	3588.0	Standard non polar	33892256
Netobimin,1TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)=C1	5481.8	Standard polar	33892256
Netobimin,1TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3636.6	Semi standard non polar	33892256
Netobimin,1TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3559.8	Standard non polar	33892256
Netobimin,1TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	5521.8	Standard polar	33892256
Netobimin,1TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3629.8	Semi standard non polar	33892256
Netobimin,1TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3567.7	Standard non polar	33892256
Netobimin,1TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	5616.5	Standard polar	33892256
Netobimin,2TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3814.4	Semi standard non polar	33892256
Netobimin,2TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3952.3	Standard non polar	33892256
Netobimin,2TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)NC(=O)OC)[Si](C)(C)C(C)(C)C)=C1	4890.3	Standard polar	33892256
Netobimin,2TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3804.8	Semi standard non polar	33892256
Netobimin,2TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	3966.9	Standard non polar	33892256
Netobimin,2TBDMS,isomer #2	CCCSC1=CC=C([N+](=O)[O-])C(NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)=C1	4962.3	Standard polar	33892256
Netobimin,2TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3725.2	Semi standard non polar	33892256
Netobimin,2TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3969.8	Standard non polar	33892256
Netobimin,2TBDMS,isomer #3	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4918.3	Standard polar	33892256
Netobimin,3TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3934.6	Semi standard non polar	33892256
Netobimin,3TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4359.2	Standard non polar	33892256
Netobimin,3TBDMS,isomer #1	CCCSC1=CC=C([N+](=O)[O-])C(N(C(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4464.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Netobimin GC-MS (Non-derivatized) - 70eV, Positive	splash10-003e-3049100000-bcd083540fb121621508	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Netobimin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

64531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71449

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 Netobimin (HMDB0255550)

MOL for HMDB0255550 (Netobimin)

3D MOL for HMDB0255550 (Netobimin)

3D SDF for HMDB0255550 (Netobimin)

3D-SDF for HMDB0255550 (Netobimin)

PDB for HMDB0255550 (Netobimin)

3D PDB for HMDB0255550 (Netobimin)

SMILES for HMDB0255550 (Netobimin)

INCHI for HMDB0255550 (Netobimin)

Structure for HMDB0255550 (Netobimin)

3D Structure for HMDB0255550 (Netobimin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra