Showing metabocard for 2-Oxo-1-pyrrolidinepropionate (MMDBc0000832)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 23:04:47 UTC
Update Date2022-08-31 06:17:00 UTC
MiMeDB IDMMDBc0000832
Metabolite Identification
Common Name2-Oxo-1-pyrrolidinepropionate
Description2-oxo-1-pyrrolidinepropionic acid, also known as 3-(2-oxopyrrolidin-1-yl)propanoate, belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 2-oxo-1-pyrrolidinepropionic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055b76e094b58>

  Mrv1652312112000042D          

 11 11  0  0  0  0            999 V2000
    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
   -0.8843    0.8843    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
    0.5678    1.9393    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
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76e094b58>

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3D SDF for #<Metabolite:0x000055b76e094b58>
  Mrv1652312112000042D          

 11 11  0  0  0  0            999 V2000
    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
   -0.8843    0.8843    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
    0.5678    1.9393    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
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000832

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c9-6-2-1-4-8(6)5-3-7(10)11/h1-5H2,(H,10,11)

> <INCHI_KEY>
XOMYTIUVNSWEAI-UHFFFAOYSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.169

> <EXACT_MASS>
157.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.727067628886303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-oxopyrrolidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.6409371880000003

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353781989706635

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5641391141585554

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
37.9386

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-oxopyrrolidin-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055b76e094b58>
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PDB for #<Metabolite:0x000055b76e094b58>
HEADER    PROTEIN                                 11-DEC-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-DEC-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x000055b76e094b58>
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SMILES for #<Metabolite:0x000055b76e094b58>
OC(=O)CCN1CCCC1=O
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INCHI for #<Metabolite:0x000055b76e094b58>
InChI=1S/C7H11NO3/c9-6-2-1-4-8(6)5-3-7(10)11/h1-5H2,(H,10,11)
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Synonyms
ValueSource
2-oxo-1-PyrrolidinepropionateGenerator
3-(2-Oxopyrrolidin-1-yl)propanoateHMDB
2-oxo-1-Pyrrolidinepropanoic acidHMDB
2-oxo-1-Pyrrolidinepropionic acidMeSH
Chemical FormulaC7H11NO3
Average Molecular Weight157.169
Monoisotopic Molecular Weight157.073893218
IUPAC Name3-(2-oxopyrrolidin-1-yl)propanoic acid
Traditional Name3-(2-oxopyrrolidin-1-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCN1CCCC1=O
InChI Identifier
InChI=1S/C7H11NO3/c9-6-2-1-4-8(6)5-3-7(10)11/h1-5H2,(H,10,11)
InChI KeyXOMYTIUVNSWEAI-UHFFFAOYSA-N