Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:14 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0030989

Secondary Accession Numbers

HMDB30989

Metabolite Identification

Common Name

5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid

Description

5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid, also known as 2-carboxy-4-nonanolide or 2-oxo-5-pentyloxolane-3-carboxylate, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid.

Structure

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

HMDB0030989
     RDKit          3D
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.6891    0.4336    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.2916   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.4280    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.6488    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.6406   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.2617   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.5055    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -0.4960   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -0.7368    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.7404    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.1334    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.8900   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.4823   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.3664   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.4593    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    0.2775   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.3286    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.2979   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.2708   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.0465    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.4440    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.3359   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.1210    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.2074   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    1.2286    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.3441   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.5411    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.0849    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.2647   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.1039    1.4445 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
M  END


  Mrv0541 05061305382D          

 14 14  0  0  0  0            999 V2000
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -4.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030989

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1CC(C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)

> <INCHI_KEY>
RXLCOVRNIXYZMX-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.2316

> <EXACT_MASS>
200.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.136963368478007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-5-pentyloxolane-3-carboxylic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.1570335976666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.252074323203834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.196951635829075

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
49.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-5-pentyloxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030989
     RDKit          3D
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.6891    0.4336    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.2916   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.4280    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.6488    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.6406   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.2617   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.5055    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -0.4960   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -0.7368    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.7404    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.1334    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.8900   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.4823   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.3664   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.4593    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    0.2775   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.3286    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.2979   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.2708   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.0465    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.4440    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.3359   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.1210    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.2074   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    1.2286    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.3441   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.5411    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.0849    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.2647   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.1039    1.4445 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  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       1.255  -3.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.589  -4.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923  -3.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.256  -4.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.331  -3.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.924  -4.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.361  -5.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.893  -4.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.591  -6.347   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.519  -3.445   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.798  -6.098   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.217  -7.754   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.085  -6.027   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    7    8                                                       
CONECT    7    5    6   14                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0030989
HETATM    1  C1  UNL     1       4.689   0.434   0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.321   0.292  -0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.443  -0.428   0.609  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.040  -0.649   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.318   0.641  -0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.051   0.262  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.843  -0.505   0.310  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.204  -0.496  -0.403  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.311  -0.737   0.534  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.045  -1.740   0.338  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.503   0.133   1.581  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.191   0.890  -0.943  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.254   1.482  -1.306  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.885   1.366  -0.969  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.762   1.459   0.676  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.490   0.277  -0.477  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.846  -0.329   1.062  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.881   1.298  -0.557  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.361  -0.271  -1.322  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.443   0.047   1.594  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.884  -1.444   0.738  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.992  -1.336  -0.750  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.454  -1.121   0.923  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.898   1.207  -0.986  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.277   1.229   0.692  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.002  -0.344  -1.646  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.483  -1.541   0.450  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.901   0.085   1.223  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.130  -1.265  -1.197  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.296   1.104   1.445  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   14   26
CONECT    7    8   27   28
CONECT    8    9   12   29
CONECT    9   10   10   11
CONECT   11   30
CONECT   12   13   13   14
END

HMDB0030989
     RDKit          3D
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.6891    0.4336    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.2916   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.4280    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.6488    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.6406   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.2617   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.5055    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -0.4960   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -0.7368    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.7404    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.1334    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.8900   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.4823   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.3664   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.4593    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    0.2775   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.3286    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.2979   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.2708   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.0465    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.4440    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.3359   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.1210    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.2074   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    1.2286    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.3441   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.5411    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.0849    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.2647   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.1039    1.4445 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Pentyltetrahydro-2-oxo-3-furancarboxylate	Generator
2-Carboxy-4-nonanolide	HMDB
2-oxo-5-Pentyloxolane-3-carboxylate	HMDB

Chemical Formula

C₁₀H₁₆O₄

Average Molecular Weight

200.2316

Monoisotopic Molecular Weight

200.104859

IUPAC Name

2-oxo-5-pentyloxolane-3-carboxylic acid

Traditional Name

2-oxo-5-pentyloxolane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1CC(C(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C10H16O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)

InChI Key

RXLCOVRNIXYZMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

1,3-dicarbonyl compound
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030989)
Cytoplasm (HMDB: HMDB0030989)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030989)

Source

Endogenous

Endogenous (HMDB: HMDB0030989)

Animal

Animal (HMDB: HMDB0030989)

Exogenous

Food

Food (HMDB: HMDB0030989)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	46 - 48 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.16	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.35 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.454	31661259
DarkChem	[M-H]-	145.574	31661259
DeepCCS	[M+H]+	151.067	30932474
DeepCCS	[M-H]-	147.048	30932474
DeepCCS	[M-2H]-	184.624	30932474
DeepCCS	[M+Na]+	160.197	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	147.9	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid	CCCCCC1CC(C(O)=O)C(=O)O1	2745.5	Standard polar	33892256
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid	CCCCCC1CC(C(O)=O)C(=O)O1	1613.5	Standard non polar	33892256
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid	CCCCCC1CC(C(O)=O)C(=O)O1	1744.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid,1TMS,isomer #1	CCCCCC1CC(C(=O)O[Si](C)(C)C)C(=O)O1	1666.0	Semi standard non polar	33892256
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid,1TBDMS,isomer #1	CCCCCC1CC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1	1926.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-db75b73b843d6b446c0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0abi-9110000000-ec56dc2dad24c0b1601c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 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 - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 10V, Positive-QTOF	splash10-0zfr-3940000000-af00e91916390dd53a44	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 20V, Positive-QTOF	splash10-0pc0-9820000000-45225792d7eba534d53d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 40V, Positive-QTOF	splash10-052g-9100000000-454b580ebe7bbda1620e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 10V, Negative-QTOF	splash10-0a4j-0900000000-1a0e2e4705c10a8c0d9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 20V, Negative-QTOF	splash10-0a4i-2900000000-81155fcf0004c450731f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 40V, Negative-QTOF	splash10-08ml-9600000000-f2bad32a97d46d63ad03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 10V, Negative-QTOF	splash10-0002-0900000000-8acbe94d6b54cf25b1ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 20V, Negative-QTOF	splash10-052b-0900000000-dffbab0e2206839b5b19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 40V, Negative-QTOF	splash10-0002-9200000000-c578dc2b113f82481b04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 10V, Positive-QTOF	splash10-0udi-3190000000-a27843a605c459fc99ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 20V, Positive-QTOF	splash10-0f6x-9600000000-0f498f7051a077db0fc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 40V, Positive-QTOF	splash10-0006-9100000000-98858fe4c9600c4ee190	2021-09-23	Wishart 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

FDB002977

KNApSAcK ID

Not Available

Chemspider ID

35013300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751115

PDB ID

Not Available

ChEBI ID

172077

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid (HMDB0030989)

MOL for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

3D MOL for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

3D SDF for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

3D-SDF for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

PDB for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

3D PDB for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

SMILES for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

INCHI for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

Structure for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

3D Structure for HMDB0030989 (5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra