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Showing metabocard for 4-Methyl-2-pentyloxazole (HMDB0037857)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:06:55 UTC
Update Date2023-02-21 17:26:07 UTC
HMDB IDHMDB0037857
Secondary Accession Numbers
  • HMDB37857
Metabolite Identification
Common Name4-Methyl-2-pentyloxazole
Description4-Methyl-2-pentyloxazole belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-Methyl-2-pentyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 4-methyl-2-pentyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2-pentyloxazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037857 (4-Methyl-2-pentyloxazole)

  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037857 (4-Methyl-2-pentyloxazole)

HMDB0037857
     RDKit          3D
4-Methyl-2-pentyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.2713    1.2153    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.0815    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.1071   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -1.2809   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.2593   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8157   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.4543   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.4318    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    1.5147    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.9012    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.6119   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.2901    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.3002    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.0363    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -0.5245   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -0.8374    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.4764    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.8067   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -2.0093   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.5424   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.6425   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.2978   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.3054    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.7743    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.4339    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.3421    1.1615 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0037857 (4-Methyl-2-pentyloxazole)

  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037857

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=NC(C)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-3-4-5-6-9-10-8(2)7-11-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
QPKLQTHGELMTTA-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.77213690133883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
2.203813942333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1556710305561957

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
44.229499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037857 (4-Methyl-2-pentyloxazole)

HMDB0037857
     RDKit          3D
4-Methyl-2-pentyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.2713    1.2153    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.0815    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.1071   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -1.2809   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.2593   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8157   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.4543   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.4318    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    1.5147    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.9012    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.6119   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.2901    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.3002    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.0363    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -0.5245   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -0.8374    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.4764    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.8067   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -2.0093   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.5424   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.6425   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.2978   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.3054    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.7743    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.4339    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.3421    1.1615 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0037857 (4-Methyl-2-pentyloxazole)

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      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.356   4.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052   5.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.720   5.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.054   3.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.824   4.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.387   5.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.794   5.946   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.548   3.788   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   11                                                       
CONECT    8    2    7   10                                                  
CONECT    9    6   10   11                                                  
CONECT   10    8    9                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037857 (4-Methyl-2-pentyloxazole)

COMPND    HMDB0037857
HETATM    1  C1  UNL     1      -3.271   1.215   1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.797  -0.081   0.454  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.478   0.107  -0.307  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.132  -1.281  -0.852  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.152  -1.259  -1.632  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.302  -0.816  -0.801  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.752   0.454  -0.623  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.814   0.432   0.202  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.661   1.515   0.712  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.988  -0.901   0.515  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.074  -1.612  -0.097  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.390   1.290   1.060  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.944   1.300   2.101  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.909   2.036   0.404  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.533  -0.524  -0.248  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.577  -0.837   1.233  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.697   0.476   0.378  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.705   0.807  -1.123  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.091  -2.009  -0.022  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.955  -1.542  -1.549  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.054  -0.642  -2.531  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.342  -2.298  -1.970  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.079   1.305   1.706  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.501   1.774   0.005  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.016   2.434   0.768  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.747  -1.342   1.161  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   23   24   25
CONECT   10   11   26
END
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SMILES for HMDB0037857 (4-Methyl-2-pentyloxazole)

CCCCCC1=NC(C)=CO1
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INCHI for HMDB0037857 (4-Methyl-2-pentyloxazole)

InChI=1S/C9H15NO/c1-3-4-5-6-9-10-8(2)7-11-9/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name4-methyl-2-pentyl-1,3-oxazole
Traditional Name4-methyl-2-pentyl-1,3-oxazole
CAS Registry Number52713-58-3
SMILES
CCCCCC1=NC(C)=CO1
InChI Identifier
InChI=1S/C9H15NO/c1-3-4-5-6-9-10-8(2)7-11-9/h7H,3-6H2,1-2H3
InChI KeyQPKLQTHGELMTTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted oxazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point206.00 to 207.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility117.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.029 (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 IDFDB017010
KNApSAcK IDNot Available
Chemspider ID458449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525789
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118621
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.. .