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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:55:33 UTC

Update Date

2021-09-26 23:05:42 UTC

HMDB ID

HMDB0252834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-

Description

L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide, glycyl-n-(4-methyl-2-oxo-2h-1-benzopyran-7-yl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 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

HMDB0252834
     RDKit          3D
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3359   -2.5825    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -1.4248    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -0.8458    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    0.2081   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6690   -1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.7050   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    0.1878   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.7242   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2360   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.8471   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.5293   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.3878    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.2982   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.0905   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.1401   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2380    1.3676    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5097    2.3435    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -1.2635    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -2.2320    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112112552D          

 24 26  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0252834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CN)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23)

> <INCHI_KEY>
UTDVHCQTKWTQEA-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4

> <MOLECULAR_WEIGHT>
329.356

> <EXACT_MASS>
329.137556104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13427822076257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.13248132533333382

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.015564149370153

> <JCHEM_PKA_STRONGEST_BASIC>
7.831429537950146

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
89.0398

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252834
     RDKit          3D
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3359   -2.5825    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -1.4248    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -0.8458    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    0.2081   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6690   -1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.7050   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    0.1878   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.7242   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2360   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.8471   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.5293   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.3878    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.2982   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.0905   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.1401   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.4400   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.8106   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    1.3676    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    2.4544    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.6867    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    1.4204    2.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.8266    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.3962    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.8797    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  7  1  0
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 22 42  1  0
 23 43  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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.075  -4.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.106  -5.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.336  -7.242   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.829  -6.922   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.685  -7.952   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.005  -9.458   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.220  -7.476   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.076  -8.507   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252834
HETATM    1  C1  UNL     1       5.336  -2.583   1.769  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.224  -1.425   0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.326  -0.846   0.242  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.195   0.208  -0.610  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.272   0.669  -1.099  1.00  0.00           O  
HETATM    6  O2  UNL     1       5.030   0.705  -0.899  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.929   0.188  -0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.704   0.724  -0.676  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.502   0.236  -0.152  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.298   0.847  -0.533  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.997   0.529  -0.106  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.212  -0.388   0.708  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.168   1.298  -0.627  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.379   1.091  -2.109  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.249  -0.140  -2.178  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.671  -0.440  -0.757  1.00  0.00           C  
HETATM   17  N2  UNL     1      -3.414   0.811  -0.067  1.00  0.00           N  
HETATM   18  C13 UNL     1      -4.238   1.368   0.921  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.915   2.454   1.448  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.477   0.687   1.343  1.00  0.00           C  
HETATM   21  N3  UNL     1      -6.187   1.420   2.370  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.634  -0.827   0.707  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.859  -1.396   1.049  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.992  -0.880   0.509  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.434  -2.735   1.956  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.902  -2.335   2.774  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.961  -3.514   1.348  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.283  -1.282   0.502  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.672   1.566  -1.364  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.361   1.652  -1.232  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.047   2.390  -0.463  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.365   0.858  -2.532  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.830   1.966  -2.600  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.717  -0.996  -2.607  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.125   0.079  -2.830  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.099  -1.287  -0.325  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.749  -0.639  -0.705  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.198  -0.304   1.747  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.198   0.576   0.481  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.850   0.845   2.897  1.00  0.00           H  
HETATM   41  H17 UNL     1      -6.510   2.343   2.066  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.750  -1.263   1.155  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.933  -2.232   1.728  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   28
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   24
CONECT    8    9   29
CONECT    9   10   22   22
CONECT   10   11   30
CONECT   11   12   12   13
CONECT   13   14   17   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   38   39
CONECT   21   40   41
CONECT   22   23   42
CONECT   23   24   24   43
END

HMDB0252834
     RDKit          3D
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3359   -2.5825    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -1.4248    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -0.8458    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    0.2081   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6690   -1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.7050   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    0.1878   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.7242   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2360   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.8471   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.5293   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.3878    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.2982   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.0905   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.1401   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.4400   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.8106   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    1.3676    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    2.4544    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.6867    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    1.4204    2.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.8266    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.3962    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.8797    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -2.7345    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.3350    2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -3.5137    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -1.2817    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.5661   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    1.6521   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    2.3899   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.8577   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.9665   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.9965   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    0.0795   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.2867   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.6395   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.3040    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978    0.5755    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    0.8449    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    2.3435    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -1.2635    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -2.2320    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24  7  1  0
 17 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  8 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉N₃O₄

Average Molecular Weight

329.356

Monoisotopic Molecular Weight

329.137556104

IUPAC Name

1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide

Traditional Name

1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CN)=C2

InChI Identifier

InChI=1S/C17H19N3O4/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23)

InChI Key

UTDVHCQTKWTQEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
Alpha-amino acid amide
Coumarin
Alpha-amino acid or derivatives
Benzopyran
1-benzopyran
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-arylamide
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Primary amine
Organic oxygen compound
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)

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	0.73	ALOGPS
logP	0.13	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	34.13 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+H]+	171.339	30932474
DeepCCS	[M-H]-	168.981	30932474
DeepCCS	[M-2H]-	202.586	30932474
DeepCCS	[M+Na]+	177.813	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CN)=C2	4035.5	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CN)=C2	3319.6	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CN)=C2	3458.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C)=CC=C12	3341.3	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C)=CC=C12	3206.0	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C)=CC=C12	4620.9	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C)=CC=C12	3139.7	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C)=CC=C12	3064.3	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C)=CC=C12	4565.2	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3169.7	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3165.0	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4009.8	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C12	3351.1	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C12	3319.1	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C12	4339.7	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3295.4	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3263.9	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3755.5	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)=CC=C12	3583.5	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)=CC=C12	3402.0	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)=CC=C12	4571.8	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C(C)(C)C)=CC=C12	3427.3	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C(C)(C)C)=CC=C12	3269.7	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN)[Si](C)(C)C(C)(C)C)=CC=C12	4509.1	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3652.3	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3545.5	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4035.9	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3809.0	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3666.2	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4304.1	Standard polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3984.0	Semi standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3776.9	Standard non polar	33892256
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3896.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7921000000-522065978e4d45f77b73	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 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 - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 10V, Positive-QTOF	splash10-00ai-4729000000-714d2d0e33277d7165f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 20V, Positive-QTOF	splash10-00e9-4296000000-374fcfd91536e558c265	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 40V, Positive-QTOF	splash10-00di-9370000000-0e9fa66ff728458a0a9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 10V, Negative-QTOF	splash10-004i-0019000000-c65b882e4bcf6a42af5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 20V, Negative-QTOF	splash10-00di-3190000000-f60a4f186e4e2b711421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- 40V, Negative-QTOF	splash10-01bc-9530000000-09ab5a89a7c482cf908d	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

3218049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3999440

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 L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- (HMDB0252834)

MOL for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

3D MOL for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

3D SDF for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

3D-SDF for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

PDB for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

3D PDB for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

SMILES for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

INCHI for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

Structure for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

3D Structure for HMDB0252834 (L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra