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Showing metabocard for Propyl pentanoate (HMDB0040296)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:49:46 UTC
Update Date2023-02-21 17:28:08 UTC
HMDB IDHMDB0040296
Secondary Accession Numbers
  • HMDB40296
Metabolite Identification
Common NamePropyl pentanoate
DescriptionPropyl pentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propyl pentanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040296 (Propyl pentanoate)

  Mrv0541 05061311442D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040296 (Propyl pentanoate)

HMDB0040296
     RDKit          3D
Propyl pentanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.0094   -0.4910    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.1431   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.9650    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.3533   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.2646   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.9055    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4673   -0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.5342   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -1.0732    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.0121    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -1.4800    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -0.4266    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.2890    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.0695   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.2718   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.6831    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.8503    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    2.1991    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.7505   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.0317   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -1.3823   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -1.8148   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.6269    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.9828    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -0.1417    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.0315    0.8238 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0040296 (Propyl pentanoate)

  Mrv0541 05061311442D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040296

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
ROJKPKOYARNFNB-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.479265885130346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl pentanoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.391551868333333

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032705919656971

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.514300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipropyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040296 (Propyl pentanoate)

HMDB0040296
     RDKit          3D
Propyl pentanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.0094   -0.4910    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.1431   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.9650    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.3533   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.2646   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.9055    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4673   -0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.5342   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -1.0732    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.0121    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -1.4800    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -0.4266    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.2890    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.0695   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.2718   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.6831    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.8503    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    2.1991    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.7505   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.0317   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -1.3823   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -1.8148   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.6269    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.9828    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -0.1417    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.0315    0.8238 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0040296 (Propyl pentanoate)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    4   10                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0040296 (Propyl pentanoate)

COMPND    HMDB0040296
HETATM    1  C1  UNL     1       4.009  -0.491   0.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.749  -0.143  -0.121  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.980   0.965   0.562  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.740   1.353  -0.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.250   0.265  -0.305  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.081  -0.906   0.149  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.452   0.467  -0.970  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.432  -0.534  -1.141  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.967  -1.073   0.146  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.616   0.012   0.986  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.341  -1.480   0.335  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.797  -0.427   1.757  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.761   0.289   0.448  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.193  -1.070  -0.242  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.103   0.272  -1.089  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.814   0.683   1.624  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.668   1.850   0.569  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.240   2.199   0.357  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.057   1.751  -1.164  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.286  -0.032  -1.684  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.071  -1.382  -1.754  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.787  -1.815  -0.080  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.218  -1.627   0.710  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.239   0.983   0.581  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.339  -0.142   2.031  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.715   0.031   0.824  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0040296 (Propyl pentanoate)

CCCCC(=O)OCCC
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INCHI for HMDB0040296 (Propyl pentanoate)

InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Propyl pentanoic acidGenerator
N-Propyl N-valerateHMDB
N-Propyl pentanoateHMDB
N-Propyl valerateHMDB
Pentanoic acid, propyl esterHMDB
Pentanoic acid, propyl ester (9ci)HMDB
Propyl valerateHMDB
Valeric acid, propyl esterHMDB
Valeric acid, propyl ester (8ci)HMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namepropyl pentanoate
Traditional Namedipropyl acetate
CAS Registry Number141-06-0
SMILES
CCCCC(=O)OCCC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3
InChI KeyROJKPKOYARNFNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-70.7 °CNot Available
Boiling Point167.00 to 168.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility308.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.823 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020018
KNApSAcK IDNot Available
Chemspider ID60659
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67328
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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