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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:58:33 UTC

Update Date

2021-09-26 23:14:28 UTC

HMDB ID

HMDB0257873

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

Description

Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate, also known as nitro 2-amino-5-carbamimidamidopentanoic acid, belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitro (2s)-2-amino-5-(diaminomethylideneamino)pentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate 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

HMDB0257873
     RDKit          3D
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.8321   -0.9438    1.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0578    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    1.1682    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.0558    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.8711   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.2302   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.0511   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.3342    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2787   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -0.9281    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.8693    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1032   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.2847   -0.4225 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7512   -2.2816   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -3.4854   -0.7185 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8605   -1.1852    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4842    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.7210    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    1.4266   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.7958   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.4855   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.6781    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    1.9692   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.5537   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.7309    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.7937    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.0242   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.1227   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  CHG  2  13   1  15  -1
M  END


  Mrv1652309112120582D          

 15 14  0  0  0  0            999 V2000
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 N   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0257873

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5O4/c7-4(5(12)15-11(13)14)2-1-3-10-6(8)9/h4H,1-3,7H2,(H4,8,9,10)

> <INCHI_KEY>
OFOIWNRKUKCLAI-UHFFFAOYSA-N

> <FORMULA>
C6H13N5O4

> <MOLECULAR_WEIGHT>
219.201

> <EXACT_MASS>
219.096753919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.46563007257291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitro 2-amino-5-[(diaminomethylidene)amino]pentanoate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.3746692249999999

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.684984664800533

> <JCHEM_POLAR_SURFACE_AREA>
159.86

> <JCHEM_REFRACTIVITY>
49.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitro 2-amino-5-[(diaminomethylidene)amino]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257873
     RDKit          3D
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.8321   -0.9438    1.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0578    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    1.1682    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.0558    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.8711   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.2302   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.0511   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.3342    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2787   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -0.9281    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.8693    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1032   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.2847   -0.4225 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7512   -2.2816   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -3.4854   -0.7185 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8605   -1.1852    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4842    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.7210    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    1.4266   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.7958   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.4855   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.6781    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    1.9692   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.5537   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.7309    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.7937    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.0242   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.1227   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  CHG  2  13   1  15  -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      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.930   4.001   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.933   4.771   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      17.599   2.461   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0257873
HETATM    1  N1  UNL     1      -3.832  -0.944   1.509  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.394   0.058   0.599  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.179   1.168   0.226  1.00  0.00           N  
HETATM    4  N3  UNL     1      -2.217  -0.056   0.089  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.644   0.871  -0.838  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.250   1.230  -0.318  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.558  -0.051  -0.246  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.946   0.334   0.276  1.00  0.00           C  
HETATM    9  N4  UNL     1       2.516   1.279  -0.667  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.737  -0.928   0.308  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.401  -1.869   1.063  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.861  -1.103  -0.490  1.00  0.00           O  
HETATM   13  N5  UNL     1       4.553  -2.285  -0.422  1.00  0.00           N1+
HETATM   14  O3  UNL     1       5.751  -2.282  -0.086  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.955  -3.485  -0.719  1.00  0.00           O1-
HETATM   16  H1  UNL     1      -4.861  -1.185   1.600  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.191  -1.484   2.122  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.644   1.721   0.961  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.289   1.427  -0.765  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.276   1.796  -0.866  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.558   0.485  -1.874  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.305   1.678   0.685  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.186   1.969  -1.001  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.642  -0.554  -1.213  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.071  -0.731   0.461  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.849   0.794   1.281  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.532   1.024  -0.766  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.080   1.123  -1.594  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    4    4
CONECT    3   18   19
CONECT    4    5
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27   28
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   14   15
END

HMDB0257873
     RDKit          3D
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.8321   -0.9438    1.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0578    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    1.1682    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.0558    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.8711   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.2302   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.0511   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.3342    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.2787   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -0.9281    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.8693    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1032   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.2847   -0.4225 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7512   -2.2816   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -3.4854   -0.7185 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8605   -1.1852    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4842    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.7210    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    1.4266   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.7958   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.4855   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.6781    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    1.9692   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.5537   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.7309    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.7937    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.0242   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.1227   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  CHG  2  13   1  15  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid	Generator
Nitro 2-amino-5-carbamimidamidopentanoic acid	HMDB

Chemical Formula

C₆H₁₃N₅O₄

Average Molecular Weight

219.201

Monoisotopic Molecular Weight

219.096753919

IUPAC Name

nitro 2-amino-5-[(diaminomethylidene)amino]pentanoate

Traditional Name

nitro 2-amino-5-[(diaminomethylidene)amino]pentanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H13N5O4/c7-4(5(12)15-11(13)14)2-1-3-10-6(8)9/h4H,1-3,7H2,(H4,8,9,10)

InChI Key

OFOIWNRKUKCLAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Acyl nitrate
Organic nitrate
Guanidine
Organic nitric acid or derivatives
Organic nitro compound
Monocarboxylic acid or derivatives
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Primary aliphatic amine
Imine
Carbonyl group
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	11.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.47 Å³	ChemAxon
Number of Rings	0	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]+	149.715	30932474
DeepCCS	[M-H]-	146.235	30932474
DeepCCS	[M-2H]-	182.535	30932474
DeepCCS	[M+Na]+	158.531	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.97 minutes	32390414
Predicted by Siyang on May 30, 2022	9.725 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	346.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	43.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	236.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	971.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	586.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	604.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	948.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	752.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	450.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	NC(CCCN=C(N)N)C(=O)O[N+]([O-])=O	2506.7	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	NC(CCCN=C(N)N)C(=O)O[N+]([O-])=O	1935.8	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	NC(CCCN=C(N)N)C(=O)O[N+]([O-])=O	2328.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	2036.9	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	2051.5	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	4229.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	2122.0	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	2056.4	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	4318.1	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2194.3	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2095.9	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-]	3930.2	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	2174.9	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	2154.7	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	C[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	4208.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	2271.4	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	2048.2	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	3978.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	2183.6	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	2217.4	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C	4184.6	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	2319.4	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	2040.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C	3523.8	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2216.4	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2230.7	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	C[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	3698.7	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2326.0	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2165.9	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	3831.1	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2277.1	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2231.4	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	3585.6	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2293.0	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2246.5	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	3039.2	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2442.4	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2096.5	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3310.7	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2380.2	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2305.2	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3628.1	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.1	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2409.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3204.6	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2313.8	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2423.7	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	C[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[N+](=O)[O-]	2648.8	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2469.5	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2300.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2904.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.0	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2486.5	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2559.2	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	2279.5	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	2255.8	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N)C(=O)O[N+](=O)[O-]	4287.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	2363.8	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	2243.4	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N)C(=O)O[N+](=O)[O-]	4299.6	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	2649.2	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	2468.2	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	3907.7	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2602.8	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2551.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CCCN=C(N)N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	4172.2	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	2720.6	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	2411.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	3778.0	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2613.1	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2590.7	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(N)C(=O)O[N+](=O)[O-])[Si](C)(C)C(C)(C)C	4135.5	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	2976.9	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	2516.8	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N[Si](C)(C)C(C)(C)C	3403.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	2881.8	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	2772.6	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	3748.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.2	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2716.4	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.0	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.8	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3140.3	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2881.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.8	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3285.6	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2749.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3324.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.2	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.0	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.2	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.5	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.0	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(N)C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.4	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	3353.9	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	3196.1	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[N+](=O)[O-]	2982.9	Standard polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.2	Semi standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.3	Standard non polar	33892256
Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9100000000-c78136c00134bd34a12d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate 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

15892678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17769770

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 Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (HMDB0257873)

MOL for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D MOL for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D SDF for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D-SDF for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

PDB for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D PDB for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

SMILES for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

INCHI for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

Structure for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D Structure for HMDB0257873 (Nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra