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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:54 UTC

Update Date

2021-09-26 22:57:16 UTC

HMDB ID

HMDB0247526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(G)-Nitroarginine-4-nitroanilide

Description

N(G)-Nitroarginine-4-nitroanilide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on N(G)-Nitroarginine-4-nitroanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(g)-nitroarginine-4-nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(G)-Nitroarginine-4-nitroanilide 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

HMDB0247526
     RDKit          3D
N(G)-Nitroarginine-4-nitroanilide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.4587   -0.0330   -1.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.3991   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.2587    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.3499   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.7991   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.1256   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.0407   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.1705   -1.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.2710    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.7523    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7075   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.0329    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.6840    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.1256    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -1.1764    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -1.7777    1.8060 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.0365   -1.1914    1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -3.0790    2.2929 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5670   -1.8721    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2356    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -1.4694    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -1.7828    0.8256 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2812   -0.8755    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -3.0743    0.6118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1295    0.7576   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.5594   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    1.7794   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.1635   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.5768   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.0408   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.7331   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.3924    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.9640   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    2.7775   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.5968   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.7023    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    0.6563    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -2.8731    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.8405    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0610    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  CHG  4  16   1  18  -1  22   1  24  -1
M  END

  Mrv1652309112102322D          

 24 24  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
   -0.0000    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 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
    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 10 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  4  18   1  20  -1  22   1  24  -1
M  END
> <DATABASE_ID>
HMDB0247526

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCN=C(N)N[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N7O5/c13-10(2-1-7-15-12(14)17-19(23)24)11(20)16-8-3-5-9(6-4-8)18(21)22/h3-6,10H,1-2,7,13H2,(H,16,20)(H3,14,15,17)

> <INCHI_KEY>
LNWGWFVAPQTGMG-UHFFFAOYSA-N

> <FORMULA>
C12H17N7O5

> <MOLECULAR_WEIGHT>
339.312

> <EXACT_MASS>
339.129116675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.78872332054263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-{[amino(nitroamino)methylidene]amino}-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-4.076799191521188

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.15489563629947

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956168308824723

> <JCHEM_PKA_STRONGEST_BASIC>
12.76623213526461

> <JCHEM_POLAR_SURFACE_AREA>
191.81

> <JCHEM_REFRACTIVITY>
84.21019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-{[amino(nitroamino)methylidene]amino}-N-(4-nitrophenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247526
     RDKit          3D
N(G)-Nitroarginine-4-nitroanilide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.4587   -0.0330   -1.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.3991   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.2587    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.3499   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.7991   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.1256   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.0407   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.1705   -1.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.2710    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.7523    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7075   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.0329    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.6840    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.1256    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -1.1764    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -1.7777    1.8060 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.0365   -1.1914    1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -3.0790    2.2929 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5670   -1.8721    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2356    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -1.4694    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -1.7828    0.8256 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2812   -0.8755    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -3.0743    0.6118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1295    0.7576   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.5594   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    1.7794   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.1635   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.5768   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.0408   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.7331   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.3924    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.9640   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    2.7775   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.5968   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.7023    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    0.6563    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -2.8731    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.8405    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0610    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  CHG  4  16   1  18  -1  22   1  24  -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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O-1
HETATM   21  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10                                                            
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0247526
HETATM    1  N1  UNL     1      -5.459  -0.033  -1.293  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.712  -0.399  -0.147  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.641   0.259   0.125  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.188   1.350  -0.704  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.253   0.799  -1.754  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.053   0.126  -1.180  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.208   1.041  -0.331  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.298   2.171  -1.035  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.961   0.271   0.218  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.668  -0.752   0.863  1.00  0.00           O  
HETATM   11  N4  UNL     1       2.280   0.708  -0.003  1.00  0.00           N  
HETATM   12  C7  UNL     1       3.401   0.033   0.475  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.638   0.684   0.459  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.811   0.126   0.884  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.744  -1.176   1.360  1.00  0.00           C  
HETATM   16  N5  UNL     1       6.942  -1.778   1.806  1.00  0.00           N1+
HETATM   17  O2  UNL     1       8.037  -1.191   1.788  1.00  0.00           O  
HETATM   18  O3  UNL     1       6.936  -3.079   2.293  1.00  0.00           O1-
HETATM   19  C11 UNL     1       4.567  -1.872   1.404  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.402  -1.236   0.951  1.00  0.00           C  
HETATM   21  N6  UNL     1      -5.153  -1.469   0.670  1.00  0.00           N  
HETATM   22  N7  UNL     1      -6.497  -1.783   0.826  1.00  0.00           N1+
HETATM   23  O4  UNL     1      -7.281  -0.876   1.154  1.00  0.00           O  
HETATM   24  O5  UNL     1      -6.897  -3.074   0.612  1.00  0.00           O1-
HETATM   25  H1  UNL     1      -6.129   0.758  -1.218  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.323  -0.559  -2.185  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.061   1.779  -1.231  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.704   2.164  -0.129  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.917   1.577  -2.466  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.828   0.041  -2.326  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.374  -0.733  -0.557  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.430  -0.245  -1.997  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.773   1.392   0.541  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.921   1.964  -1.835  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.821   2.777  -0.371  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.451   1.597  -0.567  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.654   1.702   0.081  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.749   0.656   0.857  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.550  -2.873   1.776  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.515  -1.841   1.003  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.463  -2.061   1.185  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3   21
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34   35
CONECT    9   10   10   11
CONECT   11   12   36
CONECT   12   13   13   20
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   19
CONECT   16   17   17   18
CONECT   19   20   20   39
CONECT   20   40
CONECT   21   22   41
CONECT   22   23   23   24
END

HMDB0247526
     RDKit          3D
N(G)-Nitroarginine-4-nitroanilide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.4587   -0.0330   -1.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.3991   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.2587    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.3499   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.7991   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.1256   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.0407   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.1705   -1.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.2710    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.7523    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7075   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.0329    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.6840    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.1256    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -1.1764    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -1.7777    1.8060 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.0365   -1.1914    1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -3.0790    2.2929 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5670   -1.8721    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2356    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -1.4694    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -1.7828    0.8256 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2812   -0.8755    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -3.0743    0.6118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1295    0.7576   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.5594   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    1.7794   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.1635   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.5768   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.0408   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.7331   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.3924    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.9640   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    2.7775   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.5968   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.7023    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    0.6563    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -2.8731    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.8405    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0610    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  CHG  4  16   1  18  -1  22   1  24  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇N₇O₅

Average Molecular Weight

339.312

Monoisotopic Molecular Weight

339.129116675

IUPAC Name

2-amino-5-{[amino(nitroamino)methylidene]amino}-N-(4-nitrophenyl)pentanamide

Traditional Name

2-amino-5-{[amino(nitroamino)methylidene]amino}-N-(4-nitrophenyl)pentanamide

CAS Registry Number

Not Available

SMILES

NC(CCCN=C(N)N[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C12H17N7O5/c13-10(2-1-7-15-12(14)17-19(23)24)11(20)16-8-3-5-9(6-4-8)18(21)22/h3-6,10H,1-2,7,13H2,(H,16,20)(H3,14,15,17)

InChI Key

LNWGWFVAPQTGMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Anilide
Nitrobenzene
Nitroaromatic compound
N-arylamide
Nitroguanidine
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Nitramine
Carboxamide group
Organic nitro compound
Guanidine
C-nitro compound
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboximidamide
Organic oxygen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Organic salt
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Organic zwitterion
Carbonyl group
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)

Source

Exogenous

Exogenous (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	0.51	ALOGPS
logP	-4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	12.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	191.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.21 m³·mol⁻¹	ChemAxon
Polarizability	31.79 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	171.202	30932474
DeepCCS	[M-H]-	168.844	30932474
DeepCCS	[M-2H]-	201.73	30932474
DeepCCS	[M+Na]+	177.296	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	174.7	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(G)-Nitroarginine-4-nitroanilide	NC(CCCN=C(N)N[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4408.0	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide	NC(CCCN=C(N)N[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3250.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide	NC(CCCN=C(N)N[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3757.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3442.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3148.1	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5571.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3518.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3102.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	5797.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	3350.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	3254.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	6085.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	3297.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	3032.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	5813.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3545.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3097.7	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	5099.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3479.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3203.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5338.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3375.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3274.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5376.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3272.0	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3031.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #4	C[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5145.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #5	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C	3537.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #5	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C	3185.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #5	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C	5402.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	3373.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	3001.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	5240.9	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	3478.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	3241.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	5438.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3164.3	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3169.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5597.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3503.6	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3189.8	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4640.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3230.0	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3171.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	4891.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	3559.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	3151.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	4759.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	3366.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	2997.7	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[N+](=O)[O-]	4588.9	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	3450.6	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	3252.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C	4693.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3372.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3342.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	5164.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3295.9	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3120.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #6	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4901.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #7	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3148.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #7	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3177.8	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #7	C[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4983.5	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3289.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3108.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4855.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #9	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3415.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #9	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3316.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TMS,isomer #9	C[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	5038.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-])[Si](C)(C)C	3501.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-])[Si](C)(C)C	3254.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-])[Si](C)(C)C	4364.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3388.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3341.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4279.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3278.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3102.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4203.5	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	3388.0	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	3079.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[N+](=O)[O-]	4327.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3470.9	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3328.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	4407.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3227.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3180.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	4237.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #7	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3222.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #7	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3268.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #7	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4801.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3198.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3258.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4524.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3380.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3189.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4024.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #2	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3427.3	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #2	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	3428.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #2	C[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[N+](=O)[O-]	4088.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3224.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3278.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #3	C[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3945.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3297.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	3263.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([N+](=O)[O-])[Si](C)(C)C	4073.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3345.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3370.8	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3783.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3631.3	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3342.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5473.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3758.0	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3294.1	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	5582.0	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	3655.0	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	3405.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[N+](=O)[O-]	5836.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	3579.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	3245.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N[N+](=O)[O-])C1=CC=C([N+](=O)[O-])C=C1	5682.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3977.3	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	3492.5	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-]	4839.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3958.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3580.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5151.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3847.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3638.1	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5153.9	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3775.3	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3438.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5004.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	4031.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3556.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	5135.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	3874.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	3393.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	5016.9	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3960.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3594.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	5118.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3660.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3528.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5375.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4187.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3721.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4453.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3904.9	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3648.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4686.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4234.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	3703.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4554.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4040.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	3541.9	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4453.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4092.6	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3759.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4493.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	4056.6	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	3837.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	4964.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4018.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3677.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4809.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3847.2	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3690.6	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4857.6	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3996.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3621.8	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4673.4	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	4086.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	3799.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	4737.2	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	4400.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3911.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-])[Si](C)(C)C(C)(C)C	4267.3	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4219.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3965.3	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4234.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4172.8	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3767.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN=C(N[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4186.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4279.1	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	3766.8	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[N+](=O)[O-]	4293.8	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4299.5	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3945.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4337.7	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4079.4	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	3797.0	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C	4256.5	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4126.9	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3910.2	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4754.1	Standard polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4084.7	Semi standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3846.4	Standard non polar	33892256
N(G)-Nitroarginine-4-nitroanilide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CCCN=C(N([N+](=O)[O-])[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4467.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(G)-Nitroarginine-4-nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-7960000000-e2662646ca0983df3d2a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(G)-Nitroarginine-4-nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2824012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3587648

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 N(G)-Nitroarginine-4-nitroanilide (HMDB0247526)

MOL for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

3D MOL for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

3D SDF for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

3D-SDF for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

PDB for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

3D PDB for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

SMILES for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

INCHI for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

Structure for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

3D Structure for HMDB0247526 (N(G)-Nitroarginine-4-nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra