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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:08:42 UTC

Update Date

2021-09-26 23:05:56 UTC

HMDB ID

HMDB0252980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid

Description

(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid, also known as 2-amino-7-ethanimidamido-5-sulfanylideneheptanoate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 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

HMDB0252980
     RDKit          3D
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8050   -0.4514    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -0.0902   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.5358   -0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.5979   -0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    1.1004   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -0.0014   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    0.5669   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9401    0.0063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.3020   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    0.5246   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4196   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -1.5002    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    0.3518    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0157    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    1.4499   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.3645    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.1976    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.5055    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    0.1083   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -1.5445   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.6251    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    1.9041   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3657   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.8443   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -0.7379   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.1319    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8367    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.4021   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.7663   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.1323    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -2.2821    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    1.3858   -1.2822 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END


  Mrv1652309112113082D          

 15 14  0  0  0  0            999 V2000
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    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 S   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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252980

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)=NCCC(=S)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O2S/c1-6(10)12-5-4-7(15)2-3-8(11)9(13)14/h8H,2-5,11H2,1H3,(H2,10,12)(H,13,14)

> <INCHI_KEY>
IQZQJEAFSMXZNF-UHFFFAOYSA-N

> <FORMULA>
C9H17N3O2S

> <MOLECULAR_WEIGHT>
231.31

> <EXACT_MASS>
231.104147973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.854026333116554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-[(1-aminoethylidene)amino]-5-sulfanylideneheptanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.233502451133416

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.678227278246442

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2566598851371427

> <JCHEM_PKA_STRONGEST_BASIC>
11.79266010900379

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
62.5118

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-[(1-aminoethylidene)amino]-5-sulfanylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252980
     RDKit          3D
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8050   -0.4514    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -0.0902   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.5358   -0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.5979   -0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    1.1004   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -0.0014   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    0.5669   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9401    0.0063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.3020   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    0.5246   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4196   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -1.5002    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    0.3518    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0157    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    1.4499   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.3645    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.1976    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.5055    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    0.1083   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -1.5445   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.6251    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    1.9041   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3657   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.8443   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -0.7379   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.1319    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8367    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.4021   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.7663   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.1323    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -2.2821    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    1.3858   -1.2822 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  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       4.263   7.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.596   4.771   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.597   2.461   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       6.930   7.081   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0252980
HETATM    1  C1  UNL     1       3.805  -0.451   1.266  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.267  -0.090  -0.080  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.551  -0.536  -0.502  1.00  0.00           N  
HETATM    4  N2  UNL     1       3.572   0.598  -0.873  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.270   1.100  -0.561  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.230  -0.001  -0.691  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.096   0.567  -0.359  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.223   1.940   0.006  1.00  0.00           S  
HETATM    9  C6  UNL     1      -1.319  -0.302  -0.404  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.525   0.525  -0.023  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.729  -0.420  -0.090  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.520  -1.500   0.834  1.00  0.00           N  
HETATM   13  C9  UNL     1      -4.951   0.352   0.257  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.616  -0.016   1.261  1.00  0.00           O  
HETATM   15  O2  UNL     1      -5.366   1.450  -0.491  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.610  -0.365   2.034  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.963   0.198   1.546  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.393  -1.506   1.273  1.00  0.00           H  
HETATM   19  H4  UNL     1       6.275   0.108  -0.895  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.838  -1.545  -0.437  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.180   1.625   0.412  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.033   1.904  -1.316  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.246  -0.366  -1.746  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.505  -0.844  -0.030  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.406  -0.738  -1.412  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.145  -1.132   0.295  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.428   0.837   1.028  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.642   1.402  -0.657  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.771  -0.766  -1.153  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.063  -1.132   1.707  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.954  -2.282   0.430  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.985   1.386  -1.282  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8    9
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0252980
     RDKit          3D
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8050   -0.4514    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -0.0902   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.5358   -0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.5979   -0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    1.1004   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -0.0014   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    0.5669   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9401    0.0063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.3020   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    0.5246   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4196   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -1.5002    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    0.3518    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.0157    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    1.4499   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.3645    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.1976    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.5055    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    0.1083   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -1.5445   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.6251    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    1.9041   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3657   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.8443   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -0.7379   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.1319    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8367    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.4021   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.7663   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.1323    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -2.2821    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    1.3858   -1.2822 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoate	Generator
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulphanylideneheptanoate	Generator
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulphanylideneheptanoic acid	Generator
2-Amino-7-ethanimidamido-5-sulfanylideneheptanoate	HMDB
2-Amino-7-ethanimidamido-5-sulphanylideneheptanoate	HMDB
2-Amino-7-ethanimidamido-5-sulphanylideneheptanoic acid	HMDB

Chemical Formula

C₉H₁₇N₃O₂S

Average Molecular Weight

231.31

Monoisotopic Molecular Weight

231.104147973

IUPAC Name

2-amino-7-[(1-aminoethylidene)amino]-5-sulfanylideneheptanoic acid

Traditional Name

2-amino-7-[(1-aminoethylidene)amino]-5-sulfanylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)=NCCC(=S)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C9H17N3O2S/c1-6(10)12-5-4-7(15)2-3-8(11)9(13)14/h8H,2-5,11H2,1H3,(H2,10,12)(H,13,14)

InChI Key

IQZQJEAFSMXZNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

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

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Fatty acid
Fatty acyl
Thioketone
Amino acid
Amidine
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Thiocarbonyl group
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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	-1.8	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	11.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.51 m³·mol⁻¹	ChemAxon
Polarizability	24.85 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]+	145.48	30932474
DeepCCS	[M-H]-	141.986	30932474
DeepCCS	[M-2H]-	179.181	30932474
DeepCCS	[M+Na]+	154.72	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.4962 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	406.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	283.7 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	252.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	840.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	588.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.1 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	578.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	740.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	625.1 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	375.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid	CC(N)=NCCC(=S)CCC(N)C(O)=O	3181.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid	CC(N)=NCCC(=S)CCC(N)C(O)=O	1934.1	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid	CC(N)=NCCC(=S)CCC(N)C(O)=O	2546.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2212.8	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2140.1	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3858.4	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2125.6	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.4	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4047.8	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2277.9	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2148.7	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3743.8	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2358.9	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2246.9	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4018.6	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2282.2	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2246.1	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4165.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2282.8	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2235.6	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3287.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.8	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2309.1	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3504.4	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2277.0	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2291.3	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3924.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #4	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2429.0	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #4	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2299.7	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #4	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3403.3	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2410.4	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2323.6	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3243.1	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2426.0	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2345.2	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3045.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2376.4	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2384.2	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2835.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #3	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2538.1	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #3	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2457.0	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TMS,isomer #3	CC(=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2982.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.4	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2489.9	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.3	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2672.1	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2561.0	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #1	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3720.9	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2569.3	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2620.3	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #2	CC(N)=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4026.6	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2746.1	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2577.2	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #3	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3573.9	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.1	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.0	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #4	CC(=NCCC(=S)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3819.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.2	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.9	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,2TBDMS,isomer #5	CC(N)=NCCC(=S)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4117.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2926.6	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2799.1	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #1	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3263.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2966.7	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2884.5	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #2	CC(=NCCC(=S)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.7	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2919.7	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.4	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #3	CC(N)=NCCC(=S)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3892.4	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #4	CC(=NCCC(=S)CCC(C(=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	3067.1	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #4	CC(=NCCC(=S)CCC(C(=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	2842.2	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #4	CC(=NCCC(=S)CCC(C(=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	3355.9	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3057.8	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.3	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,3TBDMS,isomer #5	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.0	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3273.8	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3038.7	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3202.1	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.9	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #2	CC(=NCCC(=S)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.6	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #3	CC(=NCCC(=S)CCC(C(=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	3344.7	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #3	CC(=NCCC(=S)CCC(C(=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	3132.4	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,4TBDMS,isomer #3	CC(=NCCC(=S)CCC(C(=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	3156.5	Standard polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3550.7	Semi standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3312.8	Standard non polar	33892256
(2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid,5TBDMS,isomer #1	CC(=NCCC(=S)CCC(C(=O)O[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	3038.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9600000000-f253e1dde9fd0d329916	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 10V, Negative-QTOF	splash10-001i-0290000000-7bc40a908a76bf89b909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 20V, Negative-QTOF	splash10-0btc-8910000000-30092fe98791f5579051	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 40V, Negative-QTOF	splash10-0a4i-9500000000-d3c1bdeae8c5496bf8e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 10V, Positive-QTOF	splash10-001i-0090000000-db963efba3b9c83544c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 20V, Positive-QTOF	splash10-07ml-0920000000-98163b62eb6def25093b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid 40V, Positive-QTOF	splash10-0a70-9700000000-9440a9974c3fa77df569	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

9508659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11333713

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 (2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid (HMDB0252980)

MOL for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

3D MOL for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

3D SDF for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

3D-SDF for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

PDB for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

3D PDB for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

SMILES for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

INCHI for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

Structure for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

3D Structure for HMDB0252980 ((2S)-2-Amino-7-(1-aminoethylideneamino)-5-sulfanylideneheptanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra