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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:55:37 UTC

Update Date

2021-09-26 23:05:42 UTC

HMDB ID

HMDB0252835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycyl-proline-1-naphthylamide

Description

Glycyl-proline-1-naphthylamide belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Glycyl-proline-1-naphthylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glycyl-proline-1-naphthylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glycyl-proline-1-naphthylamide 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

HMDB0252835
     RDKit          3D
Glycyl-proline-1-naphthylamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5399    0.8000    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -0.0369    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.4572    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.1909    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.0313    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.4118    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.1605    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    0.0577   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.6074   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.9439   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.7814   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -0.3816   -0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.4495   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.4898   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.3222   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.1938   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.1902    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.0275    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.0347    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.8130    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.6564    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3323    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.6443    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.2722   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -0.8941    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6096    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.5953   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    1.1558   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.6839   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.0181   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -2.7638   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.1495   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4045   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.1891   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6212   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.1280   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    2.8499   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.7197    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -0.0461    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.5987    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.3098    1.1655 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 20 21  1  0
 21 22  2  0
 12  8  1  0
 22 13  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END


  Mrv1652309112112552D          

 22 24  0  0  0  0            999 V2000
    0.4353   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -2.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -5.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252835

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O2/c18-11-16(21)19-17(22)15-9-4-10-20(15)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11,18H2,(H,19,21,22)

> <INCHI_KEY>
ISYRZPSFPJOYCQ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O2

> <MOLECULAR_WEIGHT>
297.358

> <EXACT_MASS>
297.147726864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.340260362515522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoacetyl)-1-(naphthalen-1-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.424039343333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466874404113435

> <JCHEM_PKA_STRONGEST_BASIC>
6.425716202304563

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
85.0555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoacetyl)-1-(naphthalen-1-yl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252835
     RDKit          3D
Glycyl-proline-1-naphthylamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5399    0.8000    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -0.0369    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.4572    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.1909    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.0313    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.4118    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.1605    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    0.0577   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.6074   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.9439   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.7814   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -0.3816   -0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.4495   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.4898   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.3222   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.1938   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.1902    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.0275    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.0347    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.8130    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.6564    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3323    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.6443    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.2722   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -0.8941    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6096    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.5953   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    1.1558   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.6839   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.0181   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -2.7638   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.1495   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4045   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.1891   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6212   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.1280   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    2.8499   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.7197    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -0.0461    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.5987    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.3098    1.1655 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 20 21  1  0
 21 22  2  0
 12  8  1  0
 22 13  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  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       0.813  -3.681   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.843  -2.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.250  -3.163   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.089  -4.695   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.583  -5.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.233  -5.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.698  -5.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.842  -6.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.522  -7.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.058  -8.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.738  -9.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.273 -10.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.128  -9.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449  -7.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.913  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.584  -2.393   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.584  -0.853   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.917  -3.163   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.251  -2.393   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.251  -0.853   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.585  -3.163   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.918  -2.393   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10    6                                                  
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0252835
HETATM    1  N1  UNL     1       5.540   0.800   0.452  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.205  -0.037   1.577  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.797  -0.457   1.483  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.302  -1.191   2.362  1.00  0.00           O  
HETATM    5  N2  UNL     1       2.995  -0.031   0.394  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.632  -0.412   0.261  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.159  -1.160   1.175  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.855   0.058  -0.883  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.396  -0.607  -2.132  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.730  -1.944  -2.135  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.460  -1.781  -1.189  1.00  0.00           C  
HETATM   12  N3  UNL     1      -0.521  -0.382  -0.910  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.645   0.449  -0.725  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.892   1.490  -1.639  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.964   2.322  -1.525  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.865   2.194  -0.512  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.668   1.190   0.411  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.554   1.027   1.454  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.361   0.035   2.373  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.290  -0.813   2.279  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.403  -0.656   1.242  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.566   0.332   0.296  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.932   1.644   0.470  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.417   0.272  -0.442  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.902  -0.894   1.671  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.287   0.610   2.488  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.396   0.595  -0.369  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.955   1.156  -0.953  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.505  -0.684  -1.980  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.141   0.018  -2.994  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.409  -2.764  -1.835  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.386  -2.150  -3.171  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.165  -2.405  -0.294  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.340  -2.189  -1.709  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.204   1.621  -2.450  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.146   3.128  -2.243  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.710   2.850  -0.423  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.404   1.720   1.507  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.094  -0.046   3.177  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.125  -1.599   2.996  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.566  -1.310   1.166  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4    4    5
CONECT    5    6   27
CONECT    6    7    7    8
CONECT    8    9   12   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   22
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   41
END

HMDB0252835
     RDKit          3D
Glycyl-proline-1-naphthylamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5399    0.8000    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -0.0369    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.4572    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.1909    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.0313    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.4118    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.1605    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    0.0577   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.6074   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.9439   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.7814   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -0.3816   -0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.4495   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.4898   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.3222   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.1938   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.1902    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.0275    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.0347    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.8130    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.6564    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3323    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.6443    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.2722   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -0.8941    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.6096    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.5953   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    1.1558   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.6839   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.0181   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -2.7638   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.1495   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4045   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.1891   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6212   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.1280   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    2.8499   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.7197    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -0.0461    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.5987    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.3098    1.1655 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 20 21  1  0
 21 22  2  0
 12  8  1  0
 22 13  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉N₃O₂

Average Molecular Weight

297.358

Monoisotopic Molecular Weight

297.147726864

IUPAC Name

N-(2-aminoacetyl)-1-(naphthalen-1-yl)pyrrolidine-2-carboxamide

Traditional Name

N-(2-aminoacetyl)-1-(naphthalen-1-yl)pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C17H19N3O2/c18-11-16(21)19-17(22)15-9-4-10-20(15)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11,18H2,(H,19,21,22)

InChI Key

ISYRZPSFPJOYCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Naphthalene
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Benzenoid
Pyrrolidine
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.4	ALOGPS
logP	1.42	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.06 m³·mol⁻¹	ChemAxon
Polarizability	31.34 Å³	ChemAxon
Number of Rings	3	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-2H]-	195.259	30932474
DeepCCS	[M+Na]+	170.824	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6681 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1753.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.4 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	417.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	800.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	404.0 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	1365.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.3 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	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-proline-1-naphthylamide	NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3694.0	Standard polar	33892256
Glycyl-proline-1-naphthylamide	NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2592.0	Standard non polar	33892256
Glycyl-proline-1-naphthylamide	NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2795.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-proline-1-naphthylamide,1TMS,isomer #1	C[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2903.6	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TMS,isomer #1	C[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2805.9	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TMS,isomer #1	C[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3992.0	Standard polar	33892256
Glycyl-proline-1-naphthylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2697.1	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2766.5	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	4088.6	Standard polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2956.5	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	3001.9	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	3818.0	Standard polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #2	C[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2782.5	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #2	C[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2907.2	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TMS,isomer #2	C[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	3630.9	Standard polar	33892256
Glycyl-proline-1-naphthylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2840.2	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3049.8	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3466.6	Standard polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3108.1	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3043.2	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	4020.1	Standard polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2954.9	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	2984.0	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CN)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	4080.5	Standard polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3426.6	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3397.6	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3833.0	Standard polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3220.1	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3331.6	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N(C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3713.0	Standard polar	33892256
Glycyl-proline-1-naphthylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3505.4	Semi standard non polar	33892256
Glycyl-proline-1-naphthylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3623.5	Standard non polar	33892256
Glycyl-proline-1-naphthylamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1CCCN1C1=CC=CC2=CC=CC=C12	3625.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-proline-1-naphthylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6940000000-1a2fd5158ec7a9aa5529	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-proline-1-naphthylamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Glycyl-proline-1-naphthylamide 10V, Positive-QTOF	splash10-0002-0090000000-c6dd2068849469ce162b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-proline-1-naphthylamide 20V, Positive-QTOF	splash10-006t-0790000000-7306c5f096d9568a45f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-proline-1-naphthylamide 40V, Positive-QTOF	splash10-016u-2900000000-aa862189ba2765353aea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-proline-1-naphthylamide 10V, Negative-QTOF	splash10-0002-0190000000-995c25645c31ba9b2936	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-proline-1-naphthylamide 20V, Negative-QTOF	splash10-0006-9160000000-c72604e4f51d18bbc8b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-proline-1-naphthylamide 40V, Negative-QTOF	splash10-0006-7900000000-a5f8254a4df1d28f1720	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

26504537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463649

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 Glycyl-proline-1-naphthylamide (HMDB0252835)

MOL for HMDB0252835 (Glycyl-proline-1-naphthylamide)

3D MOL for HMDB0252835 (Glycyl-proline-1-naphthylamide)

3D SDF for HMDB0252835 (Glycyl-proline-1-naphthylamide)

3D-SDF for HMDB0252835 (Glycyl-proline-1-naphthylamide)

PDB for HMDB0252835 (Glycyl-proline-1-naphthylamide)

3D PDB for HMDB0252835 (Glycyl-proline-1-naphthylamide)

SMILES for HMDB0252835 (Glycyl-proline-1-naphthylamide)

INCHI for HMDB0252835 (Glycyl-proline-1-naphthylamide)

Structure for HMDB0252835 (Glycyl-proline-1-naphthylamide)

3D Structure for HMDB0252835 (Glycyl-proline-1-naphthylamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra