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Showing metabocard for 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one (HMDB0246938)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:57:42 UTC
Update Date2021-09-26 22:56:19 UTC
HMDB IDHMDB0246938
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one
DescriptionCHEMBL16709 belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 CHEMBL16709. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)


  Mrv1652309112101572D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

HMDB0246938
     RDKit          3D
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5265   -0.7664   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.1218   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.1569    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.4152    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    0.4477    1.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7287   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -1.5345   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.2020   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.7154    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    1.1763    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.1023   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -0.5379   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.8344   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -0.4954   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -0.5600   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.1460   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.6339    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.9082    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    0.6571   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.4055    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.0573    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.4110    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.5816    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.2090    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    1.5607    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    1.9316   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.8184    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.0496   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -1.6201   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.0732   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)


  Mrv1652309112101572D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246938

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3

> <INCHI_KEY>
IHBAVXVTGLANPI-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O

> <MOLECULAR_WEIGHT>
170.256

> <EXACT_MASS>
170.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.675538408278996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.3549908909999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.507123239286798

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
48.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

HMDB0246938
     RDKit          3D
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5265   -0.7664   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.1218   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.1569    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.4152    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    0.4477    1.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7287   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -1.5345   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.2020   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.7154    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    1.1763    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.1023   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -0.5379   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.8344   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -0.4954   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -0.5600   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.1460   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.6339    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.9082    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    0.6571   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.4055    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.0573    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.4110    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.5816    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.2090    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    1.5607    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    1.9316   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.8184    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.0496   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -1.6201   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.0732   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.608   3.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

COMPND    HMDB0246938
HETATM    1  C1  UNL     1       2.526  -0.766  -1.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.261   0.122  -0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.534   0.157   0.322  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.116  -0.415   0.362  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.924   0.448   1.437  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.061  -0.729  -0.473  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.177  -1.535  -1.438  1.00  0.00           O  
HETATM    8  N2  UNL     1      -1.363  -0.202  -0.259  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.767   0.715   0.785  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.137   1.176   0.336  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.697  -0.102  -0.251  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.499  -0.538  -1.097  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.495  -1.834  -1.436  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.928  -0.495  -2.584  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.596  -0.560  -1.994  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.062   1.146  -0.848  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.356   0.634   1.295  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.861  -0.908   0.424  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.317   0.657  -0.285  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.497  -1.406   0.744  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.827   0.057   2.379  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.264   1.411   1.369  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.082   1.582   0.891  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.911   0.209   1.768  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.747   1.561   1.177  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.974   1.932  -0.458  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.824  -0.818   0.590  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.599   0.050  -0.849  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.545  -1.620  -1.326  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.537   0.073  -2.015  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    6   20
CONECT    5   21   22
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   29   30
END
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SMILES for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

CC(C)C(N)C(=O)N1CCCC1
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INCHI for HMDB0246938 (2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one)

InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H18N2O
Average Molecular Weight170.256
Monoisotopic Molecular Weight170.141913208
IUPAC Name2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one
Traditional Name2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(=O)N1CCCC1
InChI Identifier
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3
InChI KeyIHBAVXVTGLANPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • Alpha-amino acid amide
  • N-acylpyrrolidine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.26ALOGPS
logP0.35ChemAxon
logS0.16ALOGPS
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.65 m³·mol⁻¹ChemAxon
Polarizability19.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.42530932474
DeepCCS[M-H]-140.94930932474
DeepCCS[M-2H]-176.57830932474
DeepCCS[M+Na]+151.72330932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.332859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-oneCC(C)C(N)C(=O)N1CCCC12274.7Standard polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-oneCC(C)C(N)C(=O)N1CCCC11429.1Standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-oneCC(C)C(N)C(=O)N1CCCC11514.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC11603.9Semi standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC11552.0Standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N1CCCC11923.4Standard polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C)[Si](C)(C)C1760.9Semi standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C)[Si](C)(C)C1672.1Standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C)[Si](C)(C)C1912.0Standard polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC11812.9Semi standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC11766.5Standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,1TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC12076.2Standard polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TBDMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2137.1Semi standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TBDMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2107.0Standard non polar33892256
2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one,2TBDMS,isomer #1CC(C)C(C(=O)N1CCCC1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2113.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-9100000000-f3097fe3766e44e040692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 10V, Positive-QTOFsplash10-00di-9500000000-021a36daba26960f39712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 20V, Positive-QTOFsplash10-00di-9000000000-40d7c3ff226d457339362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 40V, Positive-QTOFsplash10-00di-9000000000-8ddcd4630920243fefc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 10V, Negative-QTOFsplash10-014i-0900000000-98fc309a1fa265b4eb882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 20V, Negative-QTOFsplash10-014j-9400000000-0ca289071d5a216b410a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methyl-1-pyrrolidin-1-YL-butan-1-one 40V, Negative-QTOFsplash10-014i-9000000000-557920e3d234c35cb71c2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3669368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4470972
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]