Showing metabocard for 5-Ethyl-4-methyloxazole (MMDBc0033515)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:49 UTC
Update Date2022-08-31 22:36:33 UTC
Metabolite IDMMDBc0033515
Metabolite Identification
Common Name5-Ethyl-4-methyloxazole
Description5-Ethyl-4-methyloxazole is found in coffee and coffee products. 5-Ethyl-4-methyloxazole is a constituent of Arabica coffee and yeast extract aromas.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240cf9fc8>


  Mrv0541 05061310032D          

  8  8  0  0  0  0            999 V2000
   -1.4974    0.3323    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240cf9fc8>

HMDB0037863
     RDKit          3D
5-Ethyl-4-methyloxazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1173   -0.3254   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.0055    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.6568    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.9375    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    2.1492   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.9743   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.0324   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.4232   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    0.5438   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.6062    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.2092   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.5567    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -1.0090    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    3.1295   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -1.5665   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.8690   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.9660    0.3907 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
  6  7  1  0
  7  8  1  0
  7  3  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240cf9fc8>


  Mrv0541 05061310032D          

  8  8  0  0  0  0            999 V2000
   -1.4974    0.3323    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033515

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)N=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

> <INCHI_KEY>
ZLLASJMIAQWDJH-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.1418

> <EXACT_MASS>
111.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.156823442470014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-4-methyl-1,3-oxazole

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.7685910876666666

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1554881146389377

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
31.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240cf9fc8>

HMDB0037863
     RDKit          3D
5-Ethyl-4-methyloxazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1173   -0.3254   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.0055    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.6568    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.9375    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    2.1492   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.9743   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.0324   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.4232   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    0.5438   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.6062    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.2092   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.5567    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -1.0090    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    3.1295   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -1.5665   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.8690   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.9660    0.3907 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
  6  7  1  0
  7  8  1  0
  7  3  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for #<Metabolite:0x00007f1240cf9fc8>

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      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f1240cf9fc8>

COMPND    HMDB0037863
HETATM    1  C1  UNL     1      -2.117  -0.325  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.106  -0.006   0.941  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.103   0.657   0.401  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.422   1.938   0.436  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.583   2.149  -0.153  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.045   0.974  -0.591  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.139   0.032  -0.256  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.278  -1.423  -0.553  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.354   0.544  -0.769  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.081  -0.606   0.398  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.833  -1.209  -0.711  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.535   0.557   1.781  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.748  -1.009   1.328  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.082   3.130  -0.263  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.178  -1.567  -1.215  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.409  -1.869  -1.050  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.535  -1.966   0.391  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    7    7
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7
CONECT    7    8
CONECT    8   15   16   17
END
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SMILES for #<Metabolite:0x00007f1240cf9fc8>

CCC1=C(C)N=CO1
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INCHI for #<Metabolite:0x00007f1240cf9fc8>

InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
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SynonymsNot Available
Molecular FormulaC6H9NO
Average Mass111.1418
Monoisotopic Mass111.068413915
IUPAC Name5-ethyl-4-methyl-1,3-oxazole
Traditional Name5-ethyl-4-methyl-1,3-oxazole
CAS Registry Number29584-92-7
SMILES
CCC1=C(C)N=CO1
InChI Identifier
InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
InChI KeyZLLASJMIAQWDJH-UHFFFAOYSA-N