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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:19:26 UTC

Update Date

2023-02-21 17:27:08 UTC

HMDB ID

HMDB0039784

Secondary Accession Numbers

HMDB39784

Metabolite Identification

Common Name

2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone

Description

2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, breakfast cereal, and cereals and cereal products. This could make 2,5-dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039784
     RDKit          3D
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9842   -2.1839   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.2150   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.3969    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.2448    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.0400   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.0972   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.8654    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.2664    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.3635    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.0663    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.1267    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.2577    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.0952    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.9491   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.6188   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -2.6821   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.9966   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.2087   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.0828   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    2.0266   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.7755    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    0.5743    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.2592    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.0893    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.0044    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    2.1958    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.0683   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.3239    0.2393 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  2  1  0
  8  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

  Mrv0541 05061311242D          

 13 14  0  0  0  0            999 V2000
   -0.1956    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 O   0  0  0  0  0  0  0  0  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  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(C)=C(N2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-7-9(10(12)8(2)13-7)11-5-3-4-6-11/h8H,3-6H2,1-2H3

> <INCHI_KEY>
FRPGHNBHIDMQGT-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.2316

> <EXACT_MASS>
181.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.037555033701594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-4-(pyrrolidin-1-yl)-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.7930075806666663

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.555460921591186

> <JCHEM_PKA_STRONGEST_BASIC>
3.2445420991853693

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
52.56050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-4-(pyrrolidin-1-yl)-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039784
     RDKit          3D
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9842   -2.1839   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.2150   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.3969    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.2448    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.0400   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.0972   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.8654    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.2664    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.3635    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.0663    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.1267    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.2577    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.0952    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.9491   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.6188   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -2.6821   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.9966   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.2087   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.0828   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    2.0266   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.7755    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    0.5743    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.2592    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.0893    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.0044    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    2.1958    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.0683   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.3239    0.2393 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  2  1  0
  8  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

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      -0.365   0.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.020   3.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.591   0.569   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.056   0.093   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.575   2.033   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    1    9   13                                                  
CONECT    8    2   10   13                                                  
CONECT    9    7   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    5    6    9                                                  
CONECT   12   10                                                            
CONECT   13    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0039784
HETATM    1  C1  UNL     1       0.984  -2.184  -1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.350  -1.215  -0.170  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.485  -0.397   0.364  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.894  -0.245   0.062  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.546  -0.040  -1.208  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.498   1.097  -0.897  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.874   0.865   0.561  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.990  -0.266   1.035  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.222   0.364   1.365  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.759   1.066   2.289  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.678   0.127   1.057  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.149   1.258   0.199  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.616  -1.095   0.366  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.765  -2.949  -1.403  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.773  -1.619  -2.197  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.031  -2.682  -0.947  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.103  -0.997  -1.425  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.850   0.209  -2.028  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.388   1.083  -1.557  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.919   2.027  -0.954  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.710   1.775   1.169  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.947   0.574   0.666  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.469  -1.259   0.921  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.602  -0.089   2.054  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.257   0.004   1.995  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.660   2.196   0.550  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.799   1.068  -0.850  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.264   1.324   0.239  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4    9
CONECT    4    5    8
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23   24
CONECT    9   10   10   11
CONECT   11   12   13   25
CONECT   12   26   27   28
END

HMDB0039784
     RDKit          3D
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9842   -2.1839   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.2150   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.3969    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.2448    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.0400   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.0972   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.8654    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.2664    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.3635    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.0663    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.1267    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.2577    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.0952    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.9491   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.6188   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -2.6821   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.9966   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.2087   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.0828   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    2.0266   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.7755    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    0.5743    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.2592    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.0893    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.0044    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    2.1958    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.0683   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.3239    0.2393 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  2  1  0
  8  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3(2H)-Furanone, 2,5-dimethyl-4-(1-pyrrolidinyl)	HMDB
DMPF	HMDB

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.2316

Monoisotopic Molecular Weight

181.110278729

IUPAC Name

2,5-dimethyl-4-(pyrrolidin-1-yl)-2,3-dihydrofuran-3-one

Traditional Name

2,5-dimethyl-4-(pyrrolidin-1-yl)-2H-furan-3-one

CAS Registry Number

80873-59-2

SMILES

CC1OC(C)=C(N2CCCC2)C1=O

InChI Identifier

InChI=1S/C10H15NO2/c1-7-9(10(12)8(2)13-7)11-5-3-4-6-11/h8H,3-6H2,1-2H3

InChI Key

FRPGHNBHIDMQGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Pyrrolidine
Vinylogous ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Enamine
Azacycle
Oxacycle
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039784)
Cytoplasm (HMDB: HMDB0039784)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039784)

Source

Exogenous

Exogenous (HMDB: HMDB0039784)

Food

Food (HMDB: HMDB0039784)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Poaceae (HMDB: HMDB0039784)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039784)

Biological role

Nutrient (HMDB: HMDB0039784)

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	41320 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	239 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.79	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.56 m³·mol⁻¹	ChemAxon
Polarizability	20.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.442	31661259
DarkChem	[M-H]-	137.256	31661259
DeepCCS	[M+H]+	143.114	30932474
DeepCCS	[M-H]-	139.286	30932474
DeepCCS	[M-2H]-	176.49	30932474
DeepCCS	[M+Na]+	152.039	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.1	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	143.1	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone	CC1OC(C)=C(N2CCCC2)C1=O	1782.1	Standard polar	33892256
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone	CC1OC(C)=C(N2CCCC2)C1=O	1497.1	Standard non polar	33892256
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone	CC1OC(C)=C(N2CCCC2)C1=O	1460.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(N2CCCC2)=C(C)O1	1568.9	Semi standard non polar	33892256
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C(N2CCCC2)=C(C)O1	1589.0	Standard non polar	33892256
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(N2CCCC2)=C(C)O1	1796.1	Semi standard non polar	33892256
2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C(N2CCCC2)=C(C)O1	1770.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06s9-6900000000-f15b6924018748275fe5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 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 - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 10V, Positive-QTOF	splash10-001i-0900000000-35035f42f09896578544	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 20V, Positive-QTOF	splash10-001i-3900000000-34b0319922db5dc16f1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 40V, Positive-QTOF	splash10-0bt9-5900000000-68be6d7197374d1844af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 10V, Negative-QTOF	splash10-001i-3900000000-9ea5241cc723d846a939	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 20V, Negative-QTOF	splash10-01q9-2900000000-cf7893f05a2426194ae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 40V, Negative-QTOF	splash10-014l-9100000000-2ddb5b2de2ffa0d4e18a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 10V, Negative-QTOF	splash10-001i-1900000000-70eb36562149afc54abb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 20V, Negative-QTOF	splash10-0006-9800000000-33165ea8cc5b4daaa491	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 40V, Negative-QTOF	splash10-00kf-9400000000-9af13a17fe740f198414	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 10V, Positive-QTOF	splash10-001i-0900000000-84ce042822ffe7756ae5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 20V, Positive-QTOF	splash10-001i-3900000000-33612c737d061bdf5ddc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone 40V, Positive-QTOF	splash10-00di-9200000000-67ce18f9afb8a6247f6b	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019434

KNApSAcK ID

Not Available

Chemspider ID

13245848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15553227

PDB ID

Not Available

ChEBI ID

173513

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1880291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone (HMDB0039784)

MOL for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

3D MOL for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

3D SDF for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

3D-SDF for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

PDB for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

3D PDB for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

SMILES for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

INCHI for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

Structure for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

3D Structure for HMDB0039784 (2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra