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Showing metabocard for 2-Isobutyl-4,5-dimethyloxazole (HMDB0037880)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:03 UTC
Update Date2023-02-21 17:26:13 UTC
HMDB IDHMDB0037880
Secondary Accession Numbers
  • HMDB37880
Metabolite Identification
Common Name2-Isobutyl-4,5-dimethyloxazole
Description2-Isobutyl-4,5-dimethyloxazole 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. 2-Isobutyl-4,5-dimethyloxazole is a burnt and roasted tasting compound. 2-Isobutyl-4,5-dimethyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2-isobutyl-4,5-dimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isobutyl-4,5-dimethyloxazole.
Structure
Data?1677000373
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

  Mrv0541 05061310032D          

 11 11  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
   -1.4857    0.0172    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
   -0.3297   -0.8227    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

HMDB0037880
     RDKit          3D
2-Isobutyl-4,5-dimethyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7220   -0.3760    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.2983    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.7231    1.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.4560    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.7752    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.3075   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    1.1765   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -0.6804    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.1276   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.2537   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    0.8645   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.7037    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.6015    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.1024    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.2402    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.8653    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.8604   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    1.4899   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.3867   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    1.7400    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    0.0717    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -1.6667    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -0.7463   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.5321   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.4684   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0890   -2.3223 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

  Mrv0541 05061310032D          

 11 11  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
   -1.4857    0.0172    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
   -0.3297   -0.8227    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037880

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=NC(C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

> <INCHI_KEY>
SNRVAFQIIFPYDR-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.504760542552617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.8012570316666667

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7857044589371156

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
44.7258

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

HMDB0037880
     RDKit          3D
2-Isobutyl-4,5-dimethyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7220   -0.3760    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.2983    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.7231    1.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.4560    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.7752    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.3075   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    1.1765   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -0.6804    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.1276   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.2537   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    0.8645   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.7037    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.6015    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.1024    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.2402    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.8653    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.8604   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    1.4899   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.3867   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    1.7400    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    0.0717    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -1.6667    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -0.7463   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.5321   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.4684   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0890   -2.3223 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

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      -2.773   0.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   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      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    6    9                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    5   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

COMPND    HMDB0037880
HETATM    1  C1  UNL     1       3.722  -0.376   0.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.291  -0.298   0.576  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.196  -0.723   1.232  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.088  -0.456   0.516  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.327  -0.775   0.909  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.256  -0.307  -0.175  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.167   1.176  -0.425  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.672  -0.680   0.277  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.496   0.128  -0.572  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.799   0.254  -0.602  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.605   0.864  -1.676  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.374  -0.704   0.159  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.037   0.601   1.408  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.783  -1.102   1.829  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.608  -0.240   1.841  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.437  -1.865   0.998  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.988  -0.860  -1.099  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.149   1.490  -0.870  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.382   1.387  -1.166  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.940   1.740   0.510  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.958   0.072   1.022  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.595  -1.667   0.824  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.333  -0.746  -0.596  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.357   1.532  -1.220  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.976   1.468  -2.351  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.088   0.089  -2.322  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10   10
CONECT    3    4    4
CONECT    4    5    9
CONECT    5    6   15   16
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   11
CONECT   11   24   25   26
END
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SMILES for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

CC(C)CC1=NC(C)=C(C)O1
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INCHI for HMDB0037880 (2-Isobutyl-4,5-dimethyloxazole)

InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-iso-Butyl-4,5-dimethyloxazoleHMDB
2-Isobutyl-4,5-dimethyl-1,3-oxazoleHMDB
2-Isobutyl-4,5-dimethyloxazole, 8ciHMDB
4,5-Dimethyl-2-(2-methylpropyl)-oxazoleHMDB
4,5-Dimethyl-2-isobutyloxazoleHMDB
Oxazole, 4,5-dimethyl-2-isobutylHMDB
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
Traditional Name4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
CAS Registry Number26131-91-9
SMILES
CC(C)CC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
InChI KeySNRVAFQIIFPYDR-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 PointNot AvailableNot Available
Boiling Point227.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility121.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.501 (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 IDFDB017033
KNApSAcK IDNot Available
Chemspider ID499137
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound574068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584111
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.. .