Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:21:35 UTC

Update Date

2021-09-26 22:56:59 UTC

HMDB ID

HMDB0247352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide

Description

(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on (R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-2-amino-3-benzylthio-n-(4-nitrophenyl)propionamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide 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

HMDB0247352
     RDKit          3D
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.0922   -1.4218    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.0862   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.9239    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.5800    0.8932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    0.7787   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    0.4580   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    1.4466    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    1.1377    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.1468    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.1447   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -0.8174   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.2551   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.3795   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.6620    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4324   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.7707   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    0.9141   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -0.1585   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.0312   -0.3160 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.4845    1.1416   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -1.0053   -0.1191 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0258   -1.3858    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.5296    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.4247    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.8968   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.0296   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    1.0331    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.9184    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    0.1415   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    1.8360   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    2.4709    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.8971    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -0.4336    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -2.1693   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -1.5823   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.5965    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.6749   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    1.8743   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -2.2257    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.5142    0.3845 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11  6  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  0
M  CHG  2  19   1  21  -1
M  END


  Mrv1652309112102212D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
HMDB0247352

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)

> <INCHI_KEY>
HOZQMLJHNCMSRC-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O3S

> <MOLECULAR_WEIGHT>
331.39

> <EXACT_MASS>
331.099062593

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.27153535302065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.8518311046666662

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370334448747403

> <JCHEM_PKA_STRONGEST_BASIC>
7.894322954235936

> <JCHEM_POLAR_SURFACE_AREA>
98.25999999999999

> <JCHEM_REFRACTIVITY>
92.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247352
     RDKit          3D
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.0922   -1.4218    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.0862   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.9239    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.5800    0.8932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    0.7787   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    0.4580   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    1.4466    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    1.1377    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.1468    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.1447   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -0.8174   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.2551   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.3795   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.6620    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4324   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.7707   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    0.9141   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -0.1585   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.0312   -0.3160 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.4845    1.1416   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -1.0053   -0.1191 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0258   -1.3858    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.5296    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.4247    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.8968   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.0296   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    1.0331    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.9184    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    0.1415   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    1.8360   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    2.4709    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.8971    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -0.4336    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -2.1693   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -1.5823   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.5965    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.6749   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    1.8743   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -2.2257    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.5142    0.3845 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11  6  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  0
M  CHG  2  19   1  21  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O-1
HETATM   23  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0247352
HETATM    1  N1  UNL     1      -0.092  -1.422   0.312  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.002  -0.086  -0.201  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.687   0.924   0.693  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.431   0.580   0.893  1.00  0.00           S  
HETATM    5  C3  UNL     1      -3.378   0.779  -0.611  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.814   0.458  -0.300  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.683   1.447   0.130  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.993   1.138   0.409  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.474  -0.147   0.273  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.624  -1.145  -0.153  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.320  -0.817  -0.427  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.452   0.255  -0.340  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.713   1.379  -0.797  1.00  0.00           O  
HETATM   14  N2  UNL     1       2.442  -0.662   0.031  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.808  -0.432  -0.058  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.363   0.771  -0.344  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.756   0.914  -0.428  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.581  -0.158  -0.222  1.00  0.00           C  
HETATM   19  N3  UNL     1       7.996   0.031  -0.316  1.00  0.00           N1+
HETATM   20  O2  UNL     1       8.484   1.142  -0.580  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.882  -1.005  -0.119  1.00  0.00           O1-
HETATM   22  C15 UNL     1       6.026  -1.386   0.070  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.655  -1.530   0.153  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.204  -1.425   1.346  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.894  -1.897  -0.175  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.469  -0.030  -1.196  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.166   1.033   1.665  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.545   1.918   0.180  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.068   0.141  -1.443  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.324   1.836  -0.999  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.293   2.471   0.236  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.680   1.897   0.743  1.00  0.00           H  
HETATM   33  H10 UNL     1      -8.496  -0.434   0.482  1.00  0.00           H  
HETATM   34  H11 UNL     1      -6.934  -2.169  -0.280  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.620  -1.582  -0.766  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.079  -1.597   0.411  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.812   1.675  -0.515  1.00  0.00           H  
HETATM   38  H15 UNL     1       6.196   1.874  -0.655  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.669  -2.226   0.232  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.275  -2.514   0.384  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   12   26
CONECT    3    4   27   28
CONECT    4    5
CONECT    5    6   29   30
CONECT    6    7    7   11
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   13   14
CONECT   14   15   36
CONECT   15   16   16   23
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   22
CONECT   19   20   20   21
CONECT   22   23   23   39
CONECT   23   40
END

HMDB0247352
     RDKit          3D
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.0922   -1.4218    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.0862   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.9239    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.5800    0.8932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    0.7787   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    0.4580   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    1.4466    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    1.1377    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.1468    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.1447   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -0.8174   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.2551   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.3795   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.6620    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4324   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.7707   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    0.9141   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -0.1585   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.0312   -0.3160 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.4845    1.1416   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -1.0053   -0.1191 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0258   -1.3858    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.5296    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.4247    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.8968   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.0296   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    1.0331    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.9184    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    0.1415   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    1.8360   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    2.4709    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.8971    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -0.4336    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -2.1693   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -1.5823   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.5965    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.6749   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    1.8743   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -2.2257    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.5142    0.3845 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 11  6  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  0
M  CHG  2  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇N₃O₃S

Average Molecular Weight

331.39

Monoisotopic Molecular Weight

331.099062593

IUPAC Name

2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide

Traditional Name

2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide

CAS Registry Number

Not Available

SMILES

NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)

InChI Key

HOZQMLJHNCMSRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Cysteine or derivatives
Nitrobenzene
Anilide
Nitroaromatic compound
N-arylamide
Monocyclic benzene moiety
Benzenoid
Carboxamide group
C-nitro compound
Secondary carboxylic acid amide
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxoazanium
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic zwitterion
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)

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	2.56	ALOGPS
logP	2.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.13 m³·mol⁻¹	ChemAxon
Polarizability	34.27 Å³	ChemAxon
Number of Rings	2	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]+	174.735	30932474
DeepCCS	[M-H]-	171.475	30932474
DeepCCS	[M-2H]-	206.968	30932474
DeepCCS	[M+Na]+	183.133	30932474
AllCCS	[M+H]+	176.1	32859911
AllCCS	[M+H-H2O]+	173.1	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.392 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1733.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.1 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	600.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1037.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.9 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	1130.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	416.2 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	55.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide	NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4026.8	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide	NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3030.2	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide	NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3256.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #1	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3184.9	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #1	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	2810.1	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #1	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3978.4	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	2969.4	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	2742.4	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	4121.5	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #1	C[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3252.1	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #1	C[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	2926.6	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #1	C[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3795.0	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #2	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3018.0	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #2	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	2773.4	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TMS,isomer #2	C[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3626.6	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3146.5	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	2899.5	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3468.4	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3418.8	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3053.5	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4004.5	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3284.7	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	2956.9	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CSCC1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	4144.0	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3737.3	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3318.3	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(CSCC1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3815.9	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3491.5	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3167.3	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCC1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3732.0	Standard polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3874.9	Semi standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3436.1	Standard non polar	33892256
(R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CSCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3605.7	Standard polar	33892256

Spectra

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

90474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100118

PDB ID

Not Available

ChEBI ID

167781

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 (R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide (HMDB0247352)

MOL for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

3D MOL for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

3D SDF for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

3D-SDF for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

PDB for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

3D PDB for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

SMILES for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

INCHI for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

Structure for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

3D Structure for HMDB0247352 ((R)-2-Amino-3-benzylthio-N-(4-nitrophenyl)propionamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized