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Showing metabocard for Ethyl pentanoate (HMDB0040297)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-12 01:49:49 UTC
Update Date2023-02-21 17:28:08 UTC
HMDB IDHMDB0040297
Secondary Accession Numbers
  • HMDB40297
Metabolite Identification
Common NameEthyl pentanoate
DescriptionEthyl pentanoate, commonly known as ethyl valerate, is an organic compound used in flavouring foods and enhancing the aroma of cosmetics. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found naturally in a variety of alcoholic beverages such as various wines, Bantu beer, and sake. It is also found in other foods such as honey, apple, banana, morello cherry, guava and a number of other fruits. Industrially, ethyl pentanoate is used as a flavouring agent and has a pleasant apple or pineapple-like aroma or scent and a strawberry or pineapple-like taste. It can also be found in tropical-scented cosmetics.
Structure
Data?1677000488
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040297 (Ethyl pentanoate)


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040297 (Ethyl pentanoate)

HMDB0040297
     RDKit          3D
Ethyl pentanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6678   -0.2718    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.0709   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.1669    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.2358   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.0269   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.3023   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4678    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.6505    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.6058    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6416    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0410    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.6511    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.4094   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.1802   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.5263    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.1785    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.3157   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.3561   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.1015    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.3904   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3451   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.3892   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    1.0454    1.4280 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0040297 (Ethyl pentanoate)


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040297

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
ICMAFTSLXCXHRK-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411771635982092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl pentanoate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.8690294733333332

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032121581639182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.990300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl valerate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040297 (Ethyl pentanoate)

HMDB0040297
     RDKit          3D
Ethyl pentanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6678   -0.2718    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.0709   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.1669    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.2358   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.0269   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.3023   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4678    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.6505    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.6058    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6416    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0410    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.6511    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.4094   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.1802   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.5263    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.1785    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.3157   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.3561   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.1015    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.3904   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3451   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.3892   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    1.0454    1.4280 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0040297 (Ethyl pentanoate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0040297 (Ethyl pentanoate)

COMPND    HMDB0040297
HETATM    1  C1  UNL     1      -3.668  -0.272   0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.691   0.071  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.263  -0.167   0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.404   0.236  -1.194  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.035   0.027  -0.902  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.893   0.302  -1.773  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.477  -0.468   0.312  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.852  -0.651   0.547  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.653   0.606   0.442  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.992   0.642   1.286  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.311  -1.041   1.420  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.595  -0.651   0.233  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.975  -0.409  -1.314  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.790   1.180  -0.553  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.978   0.526   0.823  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.035  -1.179   0.343  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.530   1.316  -1.409  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.690  -0.356  -2.095  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.032  -1.101   1.533  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.214  -1.390  -0.224  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.640   0.345  -0.028  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.212   1.389  -0.178  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.912   1.045   1.428  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0040297 (Ethyl pentanoate)

CCCCC(=O)OCC
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INCHI for HMDB0040297 (Ethyl pentanoate)

InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl pentanoic acidGenerator
Ethyl N-valerateHMDB
Ethyl valerateHMDB
Ethyl valerianateHMDB
FEMA 2462HMDB
N-Valeric acid ethyl esterHMDB
Pentanoic acid, ethyl esterHMDB
Valeric acid, ethyl esterHMDB
Valeric acid, ethyl ester (8ci)HMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Nameethyl pentanoate
Traditional Nameethyl valerate
CAS Registry Number539-82-2
SMILES
CCCCC(=O)OCC
InChI Identifier
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChI KeyICMAFTSLXCXHRK-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
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-91.2 °CNot Available
Boiling Point144.00 to 145.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.21 mg/mL at 25 °CNot Available
LogP2.314 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.71 g/LALOGPS
logP2.36ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.99 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings0ChemAxon
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]+129.03231661259
DarkChem[M-H]-126.38231661259
DeepCCS[M+H]+133.60430932474
DeepCCS[M-H]-131.63530932474
DeepCCS[M-2H]-167.22230932474
DeepCCS[M+Na]+141.80630932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.81 minutes32390414
Predicted by Siyang on May 30, 202215.1203 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1973.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid529.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid346.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid602.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid650.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1245.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid422.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1353.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate498.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA518.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl pentanoateCCCCC(=O)OCC1131.8Standard polar33892256
Ethyl pentanoateCCCCC(=O)OCC884.7Standard non polar33892256
Ethyl pentanoateCCCCC(=O)OCC920.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl pentanoate EI-B (Non-derivatized)splash10-002r-9000000000-0f14f9667756ca3a38452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl pentanoate EI-B (Non-derivatized)splash10-002r-9000000000-909ffa0990cafcc628c82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl pentanoate EI-B (Non-derivatized)splash10-002r-9000000000-0f14f9667756ca3a38452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl pentanoate EI-B (Non-derivatized)splash10-002r-9000000000-909ffa0990cafcc628c82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl pentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-8d3741c06f5b20364a082016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl pentanoate 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 - Ethyl pentanoate 10V, Positive-QTOFsplash10-001i-5900000000-0fdcc307bdfc2bdf28552016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 20V, Positive-QTOFsplash10-001c-9200000000-535d9a91dc7127363a272016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 40V, Positive-QTOFsplash10-0006-9000000000-84e69547e228006e47842016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 10V, Negative-QTOFsplash10-0059-7900000000-77079675ce2667567baf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 20V, Negative-QTOFsplash10-003r-9300000000-d0c39c22abb9632838412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 40V, Negative-QTOFsplash10-0537-9000000000-426aaa4c2c367b7b1f0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 20V, Negative-QTOFsplash10-001i-9000000000-a5c34082e36c82e53c692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 40V, Negative-QTOFsplash10-014i-9000000000-05d86781fdecacc188242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 10V, Positive-QTOFsplash10-0k9l-9200000000-084afb4dd6dd0267d6f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 20V, Positive-QTOFsplash10-0a4l-9000000000-98ca2020a9a322ab1bf02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-cbb97228180fdc63d4242021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-15746.834 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified294.453 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified1039.547 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified563.301 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected and Quantified0-27704.186 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020019
KNApSAcK IDC00053483
Chemspider ID10420
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl pentanoate
METLIN IDNot Available
PubChem Compound10882
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000701
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.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.