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Showing metabocard for Maltyl isobutyrate (HMDB0032365)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:25 UTC
Update Date2023-02-21 17:21:59 UTC
HMDB IDHMDB0032365
Secondary Accession Numbers
  • HMDB32365
Metabolite Identification
Common NameMaltyl isobutyrate
DescriptionMaltyl isobutyrate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review a significant number of articles have been published on Maltyl isobutyrate.
Structure
Data?1677000119
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032365 (Maltyl isobutyrate)

  Mrv0541 05061306292D          

 14 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032365 (Maltyl isobutyrate)

HMDB0032365
     RDKit          3D
Maltyl isobutyrate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.2137    0.7660   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.1551   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -0.1979   -1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495   -0.7354   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -0.9777    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.6334    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.8237    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.0633    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    0.3106    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.5937    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.7477   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -0.2300    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.9368   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.1307    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.8254   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    0.3059   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7883   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0305   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -1.4261    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -1.0912   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    0.6247   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.1635   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.8374   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.0496    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.1784    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.5221    2.2629 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8  2  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0032365 (Maltyl isobutyrate)

  Mrv0541 05061306292D          

 14 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC1=C(C)OC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3

> <INCHI_KEY>
VSBHYRPUJHEOBE-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.577298659737536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.7007763406666672

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.300357280000973

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
52.074900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxopyran-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032365 (Maltyl isobutyrate)

HMDB0032365
     RDKit          3D
Maltyl isobutyrate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.2137    0.7660   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.1551   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -0.1979   -1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495   -0.7354   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -0.9777    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.6334    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.8237    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.0633    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    0.3106    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.5937    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.7477   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -0.2300    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.9368   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.1307    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.8254   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    0.3059   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.7883   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0305   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -1.4261    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -1.0912   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    0.6247   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.1635   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.8374   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.0496    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.1784    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.5221    2.2629 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8  2  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0032365 (Maltyl isobutyrate)

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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    8                                                       
CONECT    5    4   13                                                       
CONECT    6    1    2   10                                                  
CONECT    7    3    9   13                                                  
CONECT    8    4    9   11                                                  
CONECT    9    7    8   14                                                  
CONECT   10    6   12   14                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13    5    7                                                       
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032365 (Maltyl isobutyrate)

COMPND    HMDB0032365
HETATM    1  C1  UNL     1      -1.214   0.766  -2.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.911   0.155  -0.961  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.176  -0.198  -1.082  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.850  -0.735  -0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.282  -0.978   1.133  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.960  -0.633   1.334  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.375  -0.824   2.440  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.308  -0.063   0.245  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.034   0.311   0.376  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.038  -0.594   0.074  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.742  -1.748  -0.318  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.484  -0.230   0.201  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.838   0.937  -0.688  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.729   0.131   1.657  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.570   1.825  -2.171  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.513   0.306  -3.080  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.132   0.788  -1.956  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.904  -1.030  -0.210  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.836  -1.426   1.952  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.127  -1.091  -0.069  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.658   0.625  -1.741  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.906   1.164  -0.511  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.255   1.837  -0.418  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.795   0.050   1.934  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.353   1.178   1.835  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.070  -0.522   2.263  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    8    8
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   21   22   23
CONECT   14   24   25   26
END
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SMILES for HMDB0032365 (Maltyl isobutyrate)

CC(C)C(=O)OC1=C(C)OC=CC1=O
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INCHI for HMDB0032365 (Maltyl isobutyrate)

InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Maltyl isobutyric acidGenerator
(2-Methyl-4-oxo-pyran-3-yl) 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl isobutyrateHMDB
2-Methyl-4-pyron-3-yl 2-methylpropanoateHMDB
Maltol isobutyrateHMDB
Maltyl 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoic acidHMDB
Chemical FormulaC10H12O4
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
IUPAC Name2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
Traditional Name2-methyl-4-oxopyran-3-yl 2-methylpropanoate
CAS Registry Number65416-14-0
SMILES
CC(C)C(=O)OC1=C(C)OC=CC1=O
InChI Identifier
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChI KeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Cyclic ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point176.00 °C. @ 7.00 mm HgThe Good Scents Company Information System
Water Solubility1628 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.362 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009757
KNApSAcK IDNot Available
Chemspider ID2600375
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3354132
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .