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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:43:32 UTC

Update Date

2021-09-26 23:14:13 UTC

HMDB ID

HMDB0257690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

2-amino-5-carbamimidamidopentanoyl butanoate belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on 2-amino-5-carbamimidamidopentanoyl butanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanoyl (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 Butanoyl (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

HMDB0257690
     RDKit          3D
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.2057   -1.2905    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7917   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7301   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.2517   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    2.4969   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.4177   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.8763    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    2.1316    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0229    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.6871    1.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.1109    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.5938   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.2254   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.5740   -0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.0202    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.8525    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.3610    0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.9056    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.9109    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -0.4500    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.1757   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -1.1609   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.0866   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.0844   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5480    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.2385    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.6873    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.6758   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -1.8015    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.0169   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.4816   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.1949   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.4597   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.8573    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -1.4606    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    2.0137   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7584    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv1652309112120432D          

 17 16  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    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
  9 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257690

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC(=O)C(N)CCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N4O3/c1-2-4-8(15)17-9(16)7(11)5-3-6-14-10(12)13/h7H,2-6,11H2,1H3,(H4,12,13,14)

> <INCHI_KEY>
VIJKIBRZWVCVQS-UHFFFAOYSA-N

> <FORMULA>
C10H20N4O3

> <MOLECULAR_WEIGHT>
244.295

> <EXACT_MASS>
244.15354052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.476119122066457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(diaminomethylidene)amino]pentanoyl butanoate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.48695394400000025

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.661435792584058

> <JCHEM_POLAR_SURFACE_AREA>
133.79

> <JCHEM_REFRACTIVITY>
62.2965

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(diaminomethylidene)amino]pentanoyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257690
     RDKit          3D
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.2057   -1.2905    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7917   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7301   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.2517   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    2.4969   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.4177   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.8763    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    2.1316    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0229    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.6871    1.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.1109    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.5938   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.2254   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.5740   -0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.0202    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.8525    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.3610    0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.9056    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.9109    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -0.4500    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.1757   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -1.1609   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.0866   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.0844   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5480    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.2385    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.6873    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.6758   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -1.8015    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.0169   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.4816   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.1949   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.4597   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.8573    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -1.4606    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    2.0137   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7584    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.241   6.105   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.910   6.105   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      22.577   3.795   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      15.908   7.645   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0257690
HETATM    1  C1  UNL     1      -4.206  -1.291   0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.276  -0.792  -1.117  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.243   0.730  -1.173  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.994   1.252  -0.570  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.839   2.497  -0.553  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.021   0.418  -0.042  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.852   0.876   0.523  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.677   2.132   0.551  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.191  -0.023   1.090  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.309   0.687   1.617  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.557  -1.111   0.113  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.101  -0.594  -1.187  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.348   0.225  -1.027  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.391  -0.574  -0.414  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.300  -0.020   0.347  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.293  -0.852   0.918  1.00  0.00           N  
HETATM   17  N4  UNL     1       4.284   1.361   0.585  1.00  0.00           N  
HETATM   18  H1  UNL     1      -3.311  -1.906   0.501  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.107  -1.911   0.558  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.209  -0.450   1.005  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.389  -1.176  -1.662  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.181  -1.161  -1.630  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.100   1.087  -0.574  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.410   1.084  -2.209  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.305  -0.548   1.952  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.737   0.238   2.438  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.143   1.687   1.824  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.365  -1.676  -0.110  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.315  -1.801   0.534  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.368  -0.017  -1.773  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.367  -1.482  -1.799  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.193   1.195  -0.533  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.712   0.460  -2.059  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.455  -0.857   1.944  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.860  -1.461   0.294  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.668   2.014  -0.126  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.894   1.758   1.460  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   25
CONECT   10   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   34   35
CONECT   17   36   37
END

HMDB0257690
     RDKit          3D
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.2057   -1.2905    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7917   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7301   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.2517   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    2.4969   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.4177   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.8763    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    2.1316    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0229    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.6871    1.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.1109    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.5938   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.2254   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.5740   -0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.0202    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.8525    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.3610    0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.9056    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.9109    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -0.4500    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.1757   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -1.1609   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.0866   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.0844   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5480    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.2385    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.6873    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.6758   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -1.8015    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.0169   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.4816   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.1949   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.4597   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.8573    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -1.4606    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    2.0137   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7584    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-5-carbamimidamidopentanoyl butanoic acid	Generator
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid	Generator

Chemical Formula

C₁₀H₂₀N₄O₃

Average Molecular Weight

244.295

Monoisotopic Molecular Weight

244.15354052

IUPAC Name

2-amino-5-[(diaminomethylidene)amino]pentanoyl butanoate

Traditional Name

2-amino-5-[(diaminomethylidene)amino]pentanoyl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC(=O)C(N)CCCN=C(N)N

InChI Identifier

InChI=1S/C10H20N4O3/c1-2-4-8(15)17-9(16)7(11)5-3-6-14-10(12)13/h7H,2-6,11H2,1H3,(H4,12,13,14)

InChI Key

VIJKIBRZWVCVQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

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 acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
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)

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	-0.33	ALOGPS
logP	-0.49	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	11.66	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	62.3 m³·mol⁻¹	ChemAxon
Polarizability	26.48 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]+	158.906	30932474
DeepCCS	[M-H]-	156.548	30932474
DeepCCS	[M-2H]-	189.869	30932474
DeepCCS	[M+Na]+	165.052	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	CCCC(=O)OC(=O)C(N)CCCN=C(N)N	2660.7	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	CCCC(=O)OC(=O)C(N)CCCN=C(N)N	1928.7	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate	CCCC(=O)OC(=O)C(N)CCCN=C(N)N	2167.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	2118.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	1989.0	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	4403.6	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	2202.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	2035.4	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	4565.8	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	2273.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	2063.5	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	4161.9	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	2276.1	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	2117.5	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	4385.7	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2337.7	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2008.4	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	4234.0	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2270.1	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2176.0	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	4413.6	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2407.5	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2017.9	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3727.9	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2325.2	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2187.6	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3913.4	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2420.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2141.7	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4061.3	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2364.0	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2179.1	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3816.9	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2397.9	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2188.2	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3186.2	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2554.0	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2087.1	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3492.4	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2511.1	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2252.5	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3852.7	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2406.4	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2345.8	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3427.6	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2405.8	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2382.5	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2761.0	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2613.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.4	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.2	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2461.3	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,6TMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2645.9	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	2318.2	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	2200.4	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	4439.0	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	2420.5	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	2206.7	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,1TBDMS,isomer #2	CCCC(=O)OC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	4530.2	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2682.8	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2377.2	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4138.0	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.9	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.7	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4350.2	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2756.4	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2325.6	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #3	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4026.1	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.7	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,2TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4344.1	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3030.1	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2453.6	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3604.2	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2928.9	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2651.6	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3959.5	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.5	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2611.6	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4073.4	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.3	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.1	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,3TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.0	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3187.6	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2810.0	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #1	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3325.7	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.7	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.4	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.7	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)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	3305.7	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)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	2883.2	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #3	CCCC(=O)OC(=O)C(CCCN=C(N)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	3930.4	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)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	3200.4	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)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	2942.8	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,4TBDMS,isomer #4	CCCC(=O)OC(=O)C(N)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	3471.3	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CCCC(=O)OC(=O)C(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)N[Si](C)(C)C(C)(C)C	3421.2	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CCCC(=O)OC(=O)C(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)N[Si](C)(C)C(C)(C)C	3129.0	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #1	CCCC(=O)OC(=O)C(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)N[Si](C)(C)C(C)(C)C	3125.8	Standard polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)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	3571.7	Semi standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)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	3040.2	Standard non polar	33892256
Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate,5TBDMS,isomer #2	CCCC(=O)OC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)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	3282.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-405361fc540655f64c6c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanoyl (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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57603463

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 Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (HMDB0257690)

MOL for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D MOL for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D SDF for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D-SDF for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

PDB for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D PDB for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

SMILES for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

INCHI for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

Structure for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

3D Structure for HMDB0257690 (Butanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra