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Showing metabocard for Propyl formate (HMDB0040253)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:21 UTC
Update Date2023-02-21 17:28:03 UTC
HMDB IDHMDB0040253
Secondary Accession Numbers
  • HMDB40253
Metabolite Identification
Common NamePropyl formate
DescriptionPropyl formate 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). Propyl formate is a sweet, berry, and bitter tasting compound. Propyl formate is found, on average, in the highest concentration within milk (cow). Propyl formate has also been detected, but not quantified in, apples (Malus pumila) and pineapples (Ananas comosus). This could make propyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl formate.
Structure
Data?1677000483
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040253 (Propyl formate)


  Mrv0541 05061311432D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0040253 (Propyl formate)

HMDB0040253
     RDKit          3D
Propyl formate
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4887   -0.7150   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.1878    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.0766   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.4126   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.4250   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.5885    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.3368    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.4087   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.1435   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.8190    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.4330    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.6782   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.8348    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.9587   -0.9794 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0040253 (Propyl formate)


  Mrv0541 05061311432D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040253

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
KFNNIILCVOLYIR-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.298716316419702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl formate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.753179983333333

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816445843266724

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.194900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040253 (Propyl formate)

HMDB0040253
     RDKit          3D
Propyl formate
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4887   -0.7150   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.1878    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.0766   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    0.4126   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.4250   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.5885    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.3368    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.4087   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.1435   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.8190    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.4330    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.6782   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.8348    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.9587   -0.9794 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0040253 (Propyl formate)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0040253 (Propyl formate)

COMPND    HMDB0040253
HETATM    1  C1  UNL     1       1.489  -0.715  -0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.676   0.188   0.663  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.243   1.077  -0.115  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.173   0.413  -0.905  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.118  -0.425  -0.356  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.139  -0.588   0.889  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.122  -1.337   0.420  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.854  -1.409  -0.816  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.180  -0.144  -0.888  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.397   0.819   1.236  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.098  -0.433   1.356  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.407   1.678  -0.821  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.694   1.835   0.565  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.859  -0.959  -0.979  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6    6   14
END
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SMILES for HMDB0040253 (Propyl formate)

CCCOC=O
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INCHI for HMDB0040253 (Propyl formate)

InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Propyl formic acidGenerator
FEMA 2943HMDB
Formiate de propyleHMDB
Formic acid, propyl esterHMDB
HCOOCH2CH2CH3HMDB
N-Propyl formateHMDB
N-Propyl methanoateHMDB
Propyl ester OF formic acidHMDB
Propyl formatesHMDB
Propyl methanoateHMDB
Propylester kyseliny mravenciHMDB
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namepropyl formate
Traditional Namepropyl formate
CAS Registry Number110-74-7
SMILES
CCCOC=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyKFNNIILCVOLYIR-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-92.9 °CNot Available
Boiling Point80.00 to 82.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22 mg/mL at 22 °CNot Available
LogP0.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility108 g/LALOGPS
logP0.93ALOGPS
logP0.75ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.19 m³·mol⁻¹ChemAxon
Polarizability9.3 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]+116.79631661259
DarkChem[M-H]-111.17731661259
DeepCCS[M+H]+127.06630932474
DeepCCS[M-H]-125.17130932474
DeepCCS[M-2H]-160.71230932474
DeepCCS[M+Na]+135.11830932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.832859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl formateCCCOC=O906.4Standard polar33892256
Propyl formateCCCOC=O588.0Standard non polar33892256
Propyl formateCCCOC=O686.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl formate EI-B (Non-derivatized)splash10-000x-9000000000-01e41fef56d5b14100912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl formate EI-B (Non-derivatized)splash10-000x-9000000000-172df0b26fbf2ba1be882017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl formate EI-B (Non-derivatized)splash10-000x-9000000000-01e41fef56d5b14100912018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl formate EI-B (Non-derivatized)splash10-000x-9000000000-172df0b26fbf2ba1be882018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-f45ca8c92f103153c3622017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl formate 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 - Propyl formate 10V, Positive-QTOFsplash10-000l-9000000000-ab68bd02df5cc6eaa0432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 20V, Positive-QTOFsplash10-0006-9000000000-916d73b8578d593262032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 40V, Positive-QTOFsplash10-0006-9000000000-bff9220df8f7824797aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 10V, Negative-QTOFsplash10-000i-9000000000-0243c2852b58619fd5102016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 20V, Negative-QTOFsplash10-000l-9000000000-bd4c0aed32d4742b8a0a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 40V, Negative-QTOFsplash10-0006-9000000000-a215717636fb72fb27732016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 10V, Negative-QTOFsplash10-052r-9000000000-6b26e0a73a2a0b090c7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 20V, Negative-QTOFsplash10-0006-9000000000-e90936dc4b6079eab50d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 40V, Negative-QTOFsplash10-052f-9000000000-c7bec311c96af196bdbd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 10V, Positive-QTOFsplash10-0006-9000000000-00d608ff3b7d8747bb672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 20V, Positive-QTOFsplash10-0006-9000000000-4b93536ddd3b6c0bcfcb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl formate 40V, Positive-QTOFsplash10-0006-9000000000-b88ffd58daedceb450d72021-09-24Wishart 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
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019970
KNApSAcK IDNot Available
Chemspider ID7782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8073
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034091
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.. .