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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:24:16 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0258705

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl P-toluenesulfonyl-L-argininate

Description

methyl 5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on methyl 5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl p-toluenesulfonyl-l-argininate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl P-toluenesulfonyl-L-argininate 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

HMDB0258705
     RDKit          3D
Tame
 45 45  0  0  0  0  0  0  0  0999 V2000
    1.2585   -5.6315    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -4.2851    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -3.4504    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -3.9310    2.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.0173    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3511    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    0.0837    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.6360   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.0311   -0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.7871   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    2.3083   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    4.1327   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -1.3399    2.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.9083    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2231   -2.0469    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1877    3.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.1945    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -0.2777   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.6132   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.9693   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    2.9245   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.4490   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.5538    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -5.8629    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -5.8022    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -6.3167    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -2.1357    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8950   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.4405    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.6811    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.1830   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.0849   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.5701    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.7340    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    2.5320   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.8652   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    4.3956   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.7324    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.3303   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2871   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947    2.9918   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    3.9302   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.5453   -3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    3.5050    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.9542    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END


  Mrv1652309112122242D          

 23 23  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   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  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258705

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CCCN=C(N)N)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)

> <INCHI_KEY>
FKMJXALNHKIDOD-UHFFFAOYSA-N

> <FORMULA>
C14H22N4O4S

> <MOLECULAR_WEIGHT>
342.41

> <EXACT_MASS>
342.136176378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.179072083762904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-[(diaminomethylidene)amino]-2-(4-methylbenzenesulfonamido)pentanoate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.12152145815296396

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.299707369367892

> <JCHEM_PKA_STRONGEST_BASIC>
11.20535060082974

> <JCHEM_POLAR_SURFACE_AREA>
136.86999999999998

> <JCHEM_REFRACTIVITY>
86.6344

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-[(diaminomethylidene)amino]-2-(4-methylbenzenesulfonamido)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258705
     RDKit          3D
Tame
 45 45  0  0  0  0  0  0  0  0999 V2000
    1.2585   -5.6315    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -4.2851    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -3.4504    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -3.9310    2.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.0173    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3511    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    0.0837    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.6360   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.0311   -0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.7871   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    2.3083   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    4.1327   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -1.3399    2.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.9083    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2231   -2.0469    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1877    3.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.1945    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -0.2777   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.6132   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.9693   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    2.9245   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.4490   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.5538    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -5.8629    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -5.8022    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -6.3167    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -2.1357    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8950   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.4405    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.6811    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.1830   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.0849   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.5701    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.7340    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    2.5320   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.8652   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    4.3956   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.7324    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.3303   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2871   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947    2.9918   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    3.9302   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.5453   -3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    3.5050    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.9542    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0258705
HETATM    1  C1  UNL     1       1.258  -5.632   0.987  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.913  -4.285   0.728  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.300  -3.450   1.628  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.031  -3.931   2.761  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.041  -2.017   1.280  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.153  -1.351   0.683  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.918   0.084   0.301  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.219   0.636  -0.289  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.040   2.031  -0.677  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.071   2.787  -0.848  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.409   2.308  -0.671  1.00  0.00           N  
HETATM   12  N3  UNL     1       2.830   4.133  -1.224  1.00  0.00           N  
HETATM   13  N4  UNL     1      -0.666  -1.340   2.350  1.00  0.00           N  
HETATM   14  S1  UNL     1      -2.275  -0.908   2.211  1.00  0.00           S  
HETATM   15  O3  UNL     1      -3.223  -2.047   1.993  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.718  -0.188   3.446  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.473   0.195   0.867  1.00  0.00           C  
HETATM   18  C9  UNL     1      -2.754  -0.278  -0.419  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.906   0.613  -1.466  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.788   1.969  -1.280  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.955   2.924  -2.420  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.515   2.449  -0.035  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.363   1.554   1.008  1.00  0.00           C  
HETATM   24  H1  UNL     1       2.310  -5.863   0.773  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.129  -5.802   2.096  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.555  -6.317   0.459  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.802  -2.136   0.465  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.379  -1.895  -0.281  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.068  -1.440   1.285  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.694   0.681   1.186  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.102   0.183  -0.450  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.518   0.085  -1.203  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.045   0.570   0.428  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.703   1.734   0.151  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.126   2.532  -1.378  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.516   4.865  -0.962  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.986   4.396  -1.753  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.358  -1.732   3.259  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.852  -1.330  -0.595  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.127   0.287  -2.486  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.995   2.992  -2.762  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.616   3.930  -2.116  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.288   2.545  -3.239  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.413   3.505   0.156  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.147   1.954   1.987  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   34   35
CONECT   12   36   37
CONECT   13   14   38
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   18   18   23
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   22
CONECT   21   41   42   43
CONECT   22   23   23   44
CONECT   23   45
END

HMDB0258705
     RDKit          3D
Tame
 45 45  0  0  0  0  0  0  0  0999 V2000
    1.2585   -5.6315    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -4.2851    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -3.4504    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -3.9310    2.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -2.0173    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3511    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    0.0837    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.6360   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.0311   -0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.7871   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    2.3083   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    4.1327   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -1.3399    2.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.9083    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2231   -2.0469    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1877    3.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.1945    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -0.2777   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.6132   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.9693   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    2.9245   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.4490   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.5538    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -5.8629    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -5.8022    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -6.3167    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -2.1357    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8950   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.4405    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.6811    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.1830   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.0849   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.5701    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.7340    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    2.5320   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.8652   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    4.3956   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.7324    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.3303   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2871   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947    2.9918   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    3.9302   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.5453   -3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    3.5050    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.9542    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoic acid	Generator
Methyl 5-carbamimidamido-2-(4-methylbenzenesulphonamido)pentanoate	Generator
Methyl 5-carbamimidamido-2-(4-methylbenzenesulphonamido)pentanoic acid	Generator

Chemical Formula

C₁₄H₂₂N₄O₄S

Average Molecular Weight

342.41

Monoisotopic Molecular Weight

342.136176378

IUPAC Name

methyl 5-[(diaminomethylidene)amino]-2-(4-methylbenzenesulfonamido)pentanoate

Traditional Name

methyl 5-[(diaminomethylidene)amino]-2-(4-methylbenzenesulfonamido)pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCN=C(N)N)NS(=O)(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)

InChI Key

FKMJXALNHKIDOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
P-toluenesulfonamide
Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Fatty acid ester
Toluene
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Fatty acyl
Methyl ester
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxylic acid ester
Guanidine
Carboximidamide
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.15	ALOGPS
logP	0.12	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.63 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.037	30932474
DeepCCS	[M-H]-	180.679	30932474
DeepCCS	[M-2H]-	214.509	30932474
DeepCCS	[M+Na]+	189.862	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.4	32859911
AllCCS	[M+Na]+	182.2	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tame	COC(=O)C(CCCN=C(N)N)NS(=O)(=O)C1=CC=C(C)C=C1	4615.0	Standard polar	33892256
Tame	COC(=O)C(CCCN=C(N)N)NS(=O)(=O)C1=CC=C(C)C=C1	2626.3	Standard non polar	33892256
Tame	COC(=O)C(CCCN=C(N)N)NS(=O)(=O)C1=CC=C(C)C=C1	3046.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tame,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3003.2	Semi standard non polar	33892256
Tame,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	2690.5	Standard non polar	33892256
Tame,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	5189.6	Standard polar	33892256
Tame,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2869.8	Semi standard non polar	33892256
Tame,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2793.0	Standard non polar	33892256
Tame,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	5412.6	Standard polar	33892256
Tame,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3127.8	Semi standard non polar	33892256
Tame,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	2691.5	Standard non polar	33892256
Tame,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	4704.5	Standard polar	33892256
Tame,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3012.4	Semi standard non polar	33892256
Tame,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	2902.2	Standard non polar	33892256
Tame,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	4941.6	Standard polar	33892256
Tame,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2984.9	Semi standard non polar	33892256
Tame,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2866.1	Standard non polar	33892256
Tame,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	5006.6	Standard polar	33892256
Tame,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3052.9	Semi standard non polar	33892256
Tame,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	2927.8	Standard non polar	33892256
Tame,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	4157.6	Standard polar	33892256
Tame,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3080.9	Semi standard non polar	33892256
Tame,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2868.5	Standard non polar	33892256
Tame,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	4432.5	Standard polar	33892256
Tame,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	2954.9	Semi standard non polar	33892256
Tame,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3087.0	Standard non polar	33892256
Tame,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	4790.9	Standard polar	33892256
Tame,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3046.6	Semi standard non polar	33892256
Tame,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3170.7	Standard non polar	33892256
Tame,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3690.8	Standard polar	33892256
Tame,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3001.2	Semi standard non polar	33892256
Tame,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3108.0	Standard non polar	33892256
Tame,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3987.7	Standard polar	33892256
Tame,5TMS,isomer #1	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3027.8	Semi standard non polar	33892256
Tame,5TMS,isomer #1	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3354.0	Standard non polar	33892256
Tame,5TMS,isomer #1	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3609.2	Standard polar	33892256
Tame,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3223.9	Semi standard non polar	33892256
Tame,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	2948.1	Standard non polar	33892256
Tame,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	5121.5	Standard polar	33892256
Tame,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3059.6	Semi standard non polar	33892256
Tame,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3020.9	Standard non polar	33892256
Tame,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	5385.4	Standard polar	33892256
Tame,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3535.2	Semi standard non polar	33892256
Tame,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3211.6	Standard non polar	33892256
Tame,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	4476.2	Standard polar	33892256
Tame,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3436.2	Semi standard non polar	33892256
Tame,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	3368.9	Standard non polar	33892256
Tame,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1	4869.9	Standard polar	33892256
Tame,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3389.8	Semi standard non polar	33892256
Tame,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	3350.1	Standard non polar	33892256
Tame,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	4961.6	Standard polar	33892256
Tame,3TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	3678.7	Semi standard non polar	33892256
Tame,3TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	3645.9	Standard non polar	33892256
Tame,3TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	4092.5	Standard polar	33892256
Tame,3TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3682.7	Semi standard non polar	33892256
Tame,3TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3620.3	Standard non polar	33892256
Tame,3TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	4309.2	Standard polar	33892256
Tame,3TBDMS,isomer #3	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3595.1	Semi standard non polar	33892256
Tame,3TBDMS,isomer #3	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3773.7	Standard non polar	33892256
Tame,3TBDMS,isomer #3	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	4767.3	Standard polar	33892256
Tame,4TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	3863.8	Semi standard non polar	33892256
Tame,4TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	4048.0	Standard non polar	33892256
Tame,4TBDMS,isomer #1	COC(=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)NS(=O)(=O)C1=CC=C(C)C=C1	3789.5	Standard polar	33892256
Tame,4TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	3850.2	Semi standard non polar	33892256
Tame,4TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	4072.3	Standard non polar	33892256
Tame,4TBDMS,isomer #2	COC(=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)S(=O)(=O)C1=CC=C(C)C=C1	4025.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl P-toluenesulfonyl-L-argininate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6490000000-577b8f7aba3fa5bd915e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl P-toluenesulfonyl-L-argininate 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

368848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 ]

Enzymes

Enzyme Details

1. Factor V activator

General function:: Not Available
Specific function:: Venom serine protease that converts factor V (F5) to the active form Va in the presence of calcium ions and phospholipids. It cleaves the Arg(1545)-Ser(1546) linkage in the human factor V molecule. Has hydrolytic activities against BAEE (1.2 U/mg), TAME, and Pro-Phe-Arg-MCA (4.9 U/mg). Shows coagulant activity.
Gene Name:: Not Available
Uniprot ID:: Q9PT41
Molecular weight:: 28594.75

Enzyme Details

2. Thrombin-like enzyme BjussuSP-1

General function:: Not Available
Specific function:: Thrombin-like enzyme that shows clotting activity upon human plasma. Shows specific fibrinogenolytic activity for Aalpha chain (FGA). Hydrolyzes fibrin, BAPNA and TAME, as well as chromogenic artificial substrates of the blood coagulation cascasde: S-27654 for factor X (F10), S-2302 for kallikrein (KLK), factor XIa (F11), and XIIa (F12), and S-2266 for kallikrein and factor XIa (F11). Subcutaneous injection into mice induces a mild edema. Intravenous and intramuscular injection reduce plasma fibrinogen concentration and increase the levels of fibrin(ogen) degradation products. Intramuscular injection also promotes an increase in the expression of proMMP-9, but is unable to activate it.
Gene Name:: Not Available
Uniprot ID:: Q2PQJ3
Molecular weight:: 25162.325

Enzyme Details

3. Thrombin-like enzyme BpSP-1

General function:: Not Available
Specific function:: Thrombin-like enzyme that has high clotting activity upon bovine and human plasma. Has also fibrinogenoltic activity by rapidly hydrolyzing Aalpha chain of fibrinogen (FGA), and partially consumes Bbeta chain (FGB). Has high catalytic activity upon substrates such as TAME, and specific substrates for thrombin S-2238 and S-2288. Also hydrolyzes specific substrates for kallikrein (S-2266 and S-2302), however, no release of kinin upon plasma has been determined. When administered intraperitoneally in mice, causes defibrinogenation, making the plasma incoagulable.
Gene Name:: Not Available
Uniprot ID:: P0DJF1
Molecular weight:: 1657.8

Enzyme Details

4. Trypsin Tyr p 3.0101

General function:: Not Available
Specific function:: Digests TAMe (p-toluene arginine methyl ester), but not ethyl N-benzoyl-L-tyrosinate (BTEE).
Gene Name:: Not Available
Uniprot ID:: C6ZDB5
Molecular weight:: 30177.24

Showing metabocard for Methyl P-toluenesulfonyl-L-argininate (HMDB0258705)

MOL for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

3D MOL for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

3D SDF for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

3D-SDF for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

PDB for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

3D PDB for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

SMILES for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

INCHI for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

Structure for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

3D Structure for HMDB0258705 (Methyl P-toluenesulfonyl-L-argininate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

Enzymes