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Showing metabocard for 1-Ethyl-2-pyrrolidinone (HMDB0243878)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:55 UTC
Update Date2021-09-26 22:51:13 UTC
HMDB IDHMDB0243878
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Ethyl-2-pyrrolidinone
Description1-ethylpyrrolidin-2-one 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 1-ethylpyrrolidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethyl-2-pyrrolidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethyl-2-pyrrolidinone 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 HMDB0243878 (1-Ethyl-2-pyrrolidinone)


  Mrv1572004221604222D          

  8  8  0  0  0  0            999 V2000
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

HMDB0243878
     RDKit          3D
1-Ethyl-2-pyrrolidinone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4478    0.0180   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.5601    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -0.1970    0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.9589   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.0111   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    0.9959    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.9176    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.7454    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.4146   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.3443   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    1.1198   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.6515    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.1671    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.5220   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -1.6605    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.5032   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.4882   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    2.0032   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.6801    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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3D SDF for HMDB0243878 (1-Ethyl-2-pyrrolidinone)


  Mrv1572004221604222D          

  8  8  0  0  0  0            999 V2000
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243878

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3

> <INCHI_KEY>
ZFPGARUNNKGOBB-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.16

> <EXACT_MASS>
113.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.615261198065248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylpyrrolidin-2-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.0008747220000001332

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.547357698994229

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.9032

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyrrolidinone, 1-ethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

HMDB0243878
     RDKit          3D
1-Ethyl-2-pyrrolidinone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4478    0.0180   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.5601    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -0.1970    0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.9589   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.0111   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    0.9959    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.9176    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.7454    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.4146   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.3443   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    1.1198   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.6515    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.1671    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.5220   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -1.6605    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.5032   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.4882   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    2.0032   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.6801    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7    8                                                  
CONECT    7    2    5    6                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

COMPND    HMDB0243878
HETATM    1  C1  UNL     1       2.448   0.018  -0.611  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.527  -0.560   0.432  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.160  -0.197   0.270  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.786  -0.959  -0.511  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.810   0.011  -0.996  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.882   0.996   0.171  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.544   0.918   0.801  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.142   1.745   1.673  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.453  -0.415  -0.395  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.139  -0.344  -1.604  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.539   1.120  -0.554  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.632  -1.652   0.400  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.860  -0.167   1.433  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.289  -1.522  -1.326  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.288  -1.661   0.215  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.792  -0.503  -1.140  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.449   0.488  -1.917  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.084   2.003  -0.271  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.691   0.680   0.871  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    7
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    8
END
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SMILES for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

CCN1CCCC1=O
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INCHI for HMDB0243878 (1-Ethyl-2-pyrrolidinone)

InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Ethyl-2-pyrrolidoneMeSH
Chemical FormulaC6H11NO
Average Molecular Weight113.16
Monoisotopic Molecular Weight113.084063978
IUPAC Name1-ethylpyrrolidin-2-one
Traditional Name2-pyrrolidinone, 1-ethyl-
CAS Registry NumberNot Available
SMILES
CCN1CCCC1=O
InChI Identifier
InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
InChI KeyZFPGARUNNKGOBB-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP0.13ALOGPS
logP0.00087ChemAxon
logS0.74ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.9 m³·mol⁻¹ChemAxon
Polarizability12.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.67330932474
DeepCCS[M-H]-127.1430932474
DeepCCS[M-2H]-163.55830932474
DeepCCS[M+Na]+138.17530932474
AllCCS[M+H]+123.032859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.832859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-127.232859911
AllCCS[M+HCOO]-130.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethyl-2-pyrrolidinoneCCN1CCCC1=O1749.3Standard polar33892256
1-Ethyl-2-pyrrolidinoneCCN1CCCC1=O1111.2Standard non polar33892256
1-Ethyl-2-pyrrolidinoneCCN1CCCC1=O1104.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-2-pyrrolidinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-dc9b3fa7be6814d2bd2c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-2-pyrrolidinone 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 - 1-Ethyl-2-pyrrolidinone 10V, Positive-QTOFsplash10-03di-0900000000-44e7c698e7a5851fc2ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 20V, Positive-QTOFsplash10-03di-6900000000-64688adff3e75cff8f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 40V, Positive-QTOFsplash10-0006-9000000000-2f273fb34867207c15db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 10V, Negative-QTOFsplash10-03di-1900000000-32e5e1a44270d65889562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 20V, Negative-QTOFsplash10-03di-7900000000-23e89e5f405d342ff5f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 40V, Negative-QTOFsplash10-000x-9000000000-036f591bc5121ba653172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 10V, Positive-QTOFsplash10-03di-3900000000-2caac3b6b09802b3aff62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 20V, Positive-QTOFsplash10-08fs-9400000000-c2d1228926b310fd70f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 40V, Positive-QTOFsplash10-0006-9000000000-23ec4841cc04691ee1982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 10V, Negative-QTOFsplash10-03di-1900000000-10e0d3e8b7b399e9109b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 20V, Negative-QTOFsplash10-03dl-9600000000-6fd6f66355ebe122b03c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-2-pyrrolidinone 40V, Negative-QTOFsplash10-0006-9000000000-016249d28571cec944752021-10-12Wishart 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 ID16635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]