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Showing metabocard for 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one (HMDB0039674)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:12:09 UTC
Update Date2023-02-21 17:27:05 UTC
HMDB IDHMDB0039674
Secondary Accession Numbers
  • HMDB39674
Metabolite Identification
Common Name2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
Description2-(1-Pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which 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-(1-Pyrrolidinyl)-2-cyclopenten-1-one.
Structure
Data?1677000425
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)


  Mrv0541 05061311192D          

 11 12  0  0  0  0            999 V2000
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    2.1693    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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

HMDB0039674
     RDKit          3D
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2150   -1.6125   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.7168   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.0018   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.3603    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.4734    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.1317    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2490    0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -0.3102    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    0.6023    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.0932   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.3307   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.6528   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9026   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.4536    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.3161    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.9801    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.0175    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.3570    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.6219    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.4914    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.7853   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8894   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.2761   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -1.4263   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  1  0
 11  7  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)


  Mrv0541 05061311192D          

 11 12  0  0  0  0            999 V2000
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    2.1693    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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039674

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCC=C1N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2

> <INCHI_KEY>
ZWFIWLWLIXMBEA-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.064001041834956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.107036294666667

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.448927085042214

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
45.974900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

HMDB0039674
     RDKit          3D
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2150   -1.6125   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.7168   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.0018   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.3603    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.4734    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.1317    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2490    0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -0.3102    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    0.6023    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.0932   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.3307   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.6528   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9026   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.4536    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.3161    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.9801    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.0175    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.3570    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.6219    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.4914    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.7853   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8894   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.2761   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -1.4263   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  1  0
 11  7  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.974   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.466   4.525   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.220   2.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.930   4.049   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1   10                                                       
CONECT    7    2   10                                                       
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    7    8                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

COMPND    HMDB0039674
HETATM    1  O1  UNL     1       1.215  -1.613  -1.836  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.567  -0.717  -1.043  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.881   0.002  -1.058  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.078   0.360   0.395  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.693   0.473   0.888  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.833  -0.132   0.084  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.571  -0.249   0.211  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.297  -0.310   1.458  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.470   0.602   1.159  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.877   0.093  -0.210  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.556  -0.331  -0.840  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.708  -0.653  -1.359  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.775   0.903  -1.686  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.649  -0.454   0.917  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.639   1.316   0.461  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.344   0.980   1.799  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.704   0.018   2.322  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.687  -1.357   1.578  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.073   1.622   1.092  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.285   0.491   1.900  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.535  -0.785  -0.032  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.377   0.889  -0.795  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.303   0.276  -1.729  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.648  -1.426  -1.092  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    6   16
CONECT    6    7
CONECT    7    8   11
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   23   24
END
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SMILES for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

O=C1CCC=C1N1CCCC1
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INCHI for HMDB0039674 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
Traditional Name2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CAS Registry Number36287-24-8
SMILES
O=C1CCC=C1N1CCCC1
InChI Identifier
InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2
InChI KeyZWFIWLWLIXMBEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Enamine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility32700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility217 g/LALOGPS
logP1.34ALOGPS
logP1.11ChemAxon
logS0.16ALOGPS
pKa (Strongest Basic)5.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.97 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.7531661259
DarkChem[M-H]-130.86631661259
DeepCCS[M+H]+138.15330932474
DeepCCS[M-H]-135.71430932474
DeepCCS[M-2H]-171.61330932474
DeepCCS[M+Na]+146.69630932474
AllCCS[M+H]+133.632859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Pyrrolidinyl)-2-cyclopenten-1-oneO=C1CCC=C1N1CCCC11950.1Standard polar33892256
2-(1-Pyrrolidinyl)-2-cyclopenten-1-oneO=C1CCC=C1N1CCCC11467.2Standard non polar33892256
2-(1-Pyrrolidinyl)-2-cyclopenten-1-oneO=C1CCC=C1N1CCCC11397.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1C[Si](C)(C)OC1=CCC=C1N1CCCC11661.5Semi standard non polar33892256
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1C[Si](C)(C)OC1=CCC=C1N1CCCC11498.9Standard non polar33892256
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC=C1N1CCCC11882.0Semi standard non polar33892256
2-(1-Pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCC=C1N1CCCC11665.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9700000000-257356550c1b2d66e4d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-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-(1-Pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOFsplash10-0udi-0900000000-b881d59caa1e40decacf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOFsplash10-0udi-3900000000-f9d5067aa19b33da0ea62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOFsplash10-0pc3-9200000000-046eb01bc9d632891dd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOFsplash10-0udi-0900000000-9e2b7e870f1b11ce91062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOFsplash10-0udi-5900000000-caabf7551d19b55e4d7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOFsplash10-00dl-9300000000-c7218f67370f731ef47d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOFsplash10-0udi-0900000000-e282f2a74f276232e2fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOFsplash10-0udi-2900000000-6261f624d95c4bdcf0fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOFsplash10-014i-9000000000-53e6622bab688eed826b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOFsplash10-0udi-0900000000-491b977f414a1537b7b22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOFsplash10-0udi-1900000000-1c81cff33c38ad50356f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOFsplash10-00di-9100000000-981e827eb1e458c3b3862021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019303
KNApSAcK IDNot Available
Chemspider ID4934500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429123
PDB IDNot Available
ChEBI ID173409
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .