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Showing metabocard for Methyl propionate (HMDB0030062)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2023-02-21 17:19:28 UTC
HMDB IDHMDB0030062
Secondary Accession Numbers
  • HMDB30062
Metabolite Identification
Common NameMethyl propionate
DescriptionMethyl propionate belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl propionate is an apple, fresh, and fruity tasting compound. Methyl propionate has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make methyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl propionate.
Structure
Data?1676999967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030062 (Methyl propionate)

  Mrv0541 02241218122D          

  6  5  0  0  0  0            999 V2000
    0.0408    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for HMDB0030062 (Methyl propionate)

HMDB0030062
     RDKit          3D
Methyl propionate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9665   -0.4814    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.6990   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    0.2020   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.3951   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.4013    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.0885   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -0.1205    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -1.1021   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.0760    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.1380   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.4746    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.8754   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.7534   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.5293    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0030062 (Methyl propionate)

  Mrv0541 02241218122D          

  6  5  0  0  0  0            999 V2000
    0.0408    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030062

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

> <INCHI_KEY>
RJUFJBKOKNCXHH-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.307872357431197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl propanoate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6230841886666665

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.020930044870365

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030062 (Methyl propionate)

HMDB0030062
     RDKit          3D
Methyl propionate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9665   -0.4814    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.6990   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    0.2020   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.3951   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.4013    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.0885   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -0.1205    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -1.1021   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.0760    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.1380   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.4746    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.8754   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.7534   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.5293    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0030062 (Methyl propionate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.076   1.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.308   2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.076   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.308  -0.769   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0030062 (Methyl propionate)

COMPND    HMDB0030062
HETATM    1  C1  UNL     1      -1.966  -0.481   0.564  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.218   0.699  -0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.102   0.202  -0.500  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.247  -0.395  -1.580  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.199   0.401   0.317  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.445  -0.088  -0.106  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.785  -0.121   1.231  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.307  -1.102  -0.263  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.194  -1.076   1.120  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.811   1.138  -0.899  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.063   1.475   0.703  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.334  -0.875  -0.897  1.00  0.00           H  
HETATM   13  H7  UNL     1       3.079   0.753  -0.435  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.937  -0.529   0.808  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4    5
CONECT    5    6
CONECT    6   12   13   14
END
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SMILES for HMDB0030062 (Methyl propionate)

CCC(=O)OC
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INCHI for HMDB0030062 (Methyl propionate)

InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl propionic acidGenerator
FEMA 2742HMDB
Methyl ester OF propanoic acidHMDB
Methyl propylateHMDB
Propanoic acid, methyl esterHMDB
Propionic acid, methyl esterHMDB
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namemethyl propanoate
Traditional Namemethyl propionate
CAS Registry Number554-12-1
SMILES
CCC(=O)OC
InChI Identifier
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
InChI KeyRJUFJBKOKNCXHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl 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-87.5 °CNot Available
Boiling Point79.00 to 80.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility62.4 mg/mL at 25 °CNot Available
LogP0.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
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 but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
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 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001370
KNApSAcK IDNot Available
Chemspider ID10653
KEGG Compound IDNot Available
BioCyc IDCPD-15782
BiGG IDNot Available
Wikipedia LinkMethyl propionate
METLIN IDNot Available
PubChem Compound11124
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003661
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.. .