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Showing metabocard for Pentyl propanoate (HMDB0031638)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:34 UTC
Update Date2023-02-21 17:21:04 UTC
HMDB IDHMDB0031638
Secondary Accession Numbers
  • HMDB31638
Metabolite Identification
Common NamePentyl propanoate
DescriptionPentyl propanoate, also known as amyl propionate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl propanoate is a sweet, apricot, and fruity tasting compound. Pentyl propanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Pentyl propanoate.
Structure
Data?1677000064
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031638 (Pentyl propanoate)

  Mrv0541 05061306032D          

 10  9  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    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
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    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  6  1  0  0  0  0
  8  4  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 HMDB0031638 (Pentyl propanoate)

HMDB0031638
     RDKit          3D
Pentyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5954    1.5848    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.1893    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0675   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.3853   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.5725   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.7710    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.8272   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.5537   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.0018    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.2805   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.1765   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    2.1378    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    1.5360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4591   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.1479    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.6891    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.3050   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -2.0671   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7364    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.3519   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.6216   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2014    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.5493    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    2.1773    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3851   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3143   -1.1228 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  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
  5 20  1  0
  5 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 HMDB0031638 (Pentyl propanoate)

  Mrv0541 05061306032D          

 10  9  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    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
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    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  6  1  0  0  0  0
  8  4  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>
HMDB0031638

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(=O)CC

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

> <INCHI_KEY>
TWSRVQVEYJNFKQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.507976596184257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl propanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.391551868333333

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029676526767397

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.514300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031638 (Pentyl propanoate)

HMDB0031638
     RDKit          3D
Pentyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5954    1.5848    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.1893    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0675   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.3853   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.5725   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.7710    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.8272   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.5537   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.0018    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.2805   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.1765   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    2.1378    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    1.5360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4591   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.1479    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.6891    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.3050   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -2.0671   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7364    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.3519   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.6216   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2014    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.5493    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    2.1773    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3851   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3143   -1.1228 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  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
  5 20  1  0
  5 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 HMDB0031638 (Pentyl propanoate)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   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       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    4    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 HMDB0031638 (Pentyl propanoate)

COMPND    HMDB0031638
HETATM    1  C1  UNL     1      -3.595   1.585   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.066   0.189   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.657   0.068  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.225  -1.385  -0.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.189  -1.572  -0.522  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.108  -0.771   0.210  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.429  -0.827  -0.146  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.840  -1.554  -1.083  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.440  -0.002   0.593  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.734   1.281  -0.165  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.142   2.177  -0.515  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.503   2.138   1.295  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.685   1.536   0.112  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.701  -0.459  -0.253  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.127  -0.148   1.448  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.930   0.689   0.395  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.641   0.305  -1.204  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.879  -2.067  -0.584  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.262  -1.736   1.049  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.247  -1.352  -1.604  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.495  -2.622  -0.372  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.112   0.201   1.622  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.415  -0.549   0.660  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.461   2.177   0.452  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.807   1.385  -0.426  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.138   1.314  -1.123  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   20   21
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0031638 (Pentyl propanoate)

CCCCCOC(=O)CC
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INCHI for HMDB0031638 (Pentyl propanoate)

InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Amyl propionateChEBI
N-Pentyl propionateChEBI
Propionic acid pentyl esterChEBI
Amyl propionic acidGenerator
N-Pentyl propionic acidGenerator
Propionate pentyl esterGenerator
Pentyl propanoic acidGenerator
Amyl propanoateHMDB
N-Amyl N-propionateHMDB
N-Amyl propionateHMDB
N-Pentyl propanoateHMDB
Pentyl propanateHMDB
Pentyl propionateHMDB
Propanoic acid, pentyl esterHMDB
Propionic acid, pentyl esterHMDB
Propionic acid, pentyl ester (6ci,7ci,8ci)HMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namepentyl propanoate
Traditional Nameamyl propionate
CAS Registry Number624-54-4
SMILES
CCCCCOC(=O)CC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChI KeyTWSRVQVEYJNFKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-73.1 °CNot Available
Boiling Point167.00 to 169.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.81 mg/mL at 25 °CNot Available
LogP2.823 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008287
KNApSAcK IDNot Available
Chemspider ID11716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentyl propanoate
METLIN IDNot Available
PubChem Compound12217
PDB IDNot Available
ChEBI ID87373
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1039001
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.. .