Hmdb loader

Showing metabocard for 4,5-Dimethyl-2-propyloxazole (HMDB0037869)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:30 UTC
Update Date2023-02-21 17:26:10 UTC
HMDB IDHMDB0037869
Secondary Accession Numbers
  • HMDB37869
Metabolite Identification
Common Name4,5-Dimethyl-2-propyloxazole
Description4,5-Dimethyl-2-propyloxazole belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 4,5-Dimethyl-2-propyloxazole is a burnt and roasted tasting compound. 4,5-Dimethyl-2-propyloxazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4,5-dimethyl-2-propyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-propyloxazole.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  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 HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

HMDB0037869
     RDKit          3D
4,5-Dimethyl-2-propyloxazole
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6860    0.9967   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.5070   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -0.9293    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.6006    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.3654   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -0.7001   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -1.1826   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.5095    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.5896    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.5183    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    1.2305   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.5012    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    1.3585   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.0336   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -0.7351    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.0198    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.3790    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.9244   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -2.2811   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.6225   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.5296    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.7597   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.2873    1.3534 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10  4  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
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  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>
HMDB0037869

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NC(C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

> <INCHI_KEY>
SDRFPOFMNGISHT-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.782602228048432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-2-propyl-1,3-oxazole

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.5142379353333335

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8063017952408564

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
40.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-propyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

HMDB0037869
     RDKit          3D
4,5-Dimethyl-2-propyloxazole
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6860    0.9967   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.5070   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -0.9293    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.6006    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.3654   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -0.7001   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -1.1826   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.5095    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.5896    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.5183    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    1.2305   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.5012    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    1.3585   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.0336   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -0.7351    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.0198    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.3790    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.9244   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -2.2811   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.6225   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.5296    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.7597   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.2873    1.3534 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10  4  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
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

PDB for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

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      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

COMPND    HMDB0037869
HETATM    1  C1  UNL     1       2.686   0.997  -0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.801  -0.507  -0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.876  -0.929   0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.460  -0.601   0.574  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.448  -1.365  -0.063  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.624  -0.700  -0.146  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.899  -1.183  -0.775  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.387   0.509   0.473  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.376   1.590   0.636  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.159   0.518   0.875  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.901   1.231  -1.161  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.369   1.501   0.544  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.690   1.358  -0.745  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.601  -1.034  -1.170  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.835  -0.735   0.106  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.017  -2.020   1.076  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.172  -0.379   1.802  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.844  -0.924  -1.843  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.021  -2.281  -0.623  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.736  -0.623  -0.281  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.891   2.530   0.979  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.862   1.760  -0.363  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.161   1.287   1.353  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   10
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19   20
CONECT    8    9   10
CONECT    9   21   22   23
END
Download

SMILES for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

CCCC1=NC(C)=C(C)O1
Download

INCHI for HMDB0037869 (4,5-Dimethyl-2-propyloxazole)

InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-N-Propyl-4,5-dimethyloxazoleHMDB
4,5-Dimethyl-2-propyl-1,3-oxazoleHMDB
4,5-Dimethyl-2-propyl-oxazoleHMDB
Chemical FormulaC8H13NO
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
IUPAC Name4,5-dimethyl-2-propyl-1,3-oxazole
Traditional Name4,5-dimethyl-2-propyl-1,3-oxazole
CAS Registry Number53833-32-2
SMILES
CCCC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeySDRFPOFMNGISHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-oxazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point59.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point188.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.225 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB017022
KNApSAcK IDNot Available
Chemspider ID94452
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104620
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1490441
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.. .