Showing metabocard for Ethyl 2-hydroxypentanoate (MMDBc0033442)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:47 UTC
Update Date2022-08-31 22:36:07 UTC
Metabolite IDMMDBc0033442
Metabolite Identification
Common NameEthyl 2-hydroxypentanoate
DescriptionEthyl 2-hydroxypentanoate is a volatile ethyl ester found in wine and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. They typically have pleasant sweet aromas. The concentrations of ethyl ester decrease over time as a wine ages due to spontaneous hydrolysis.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f124120a4b8>

96120
  Mrv0541 02241223112D          

 10  9  0  0  1  0            999 V2000
    3.7935   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124120a4b8>

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3D SDF for #<Metabolite:0x00007f124120a4b8>
96120
  Mrv0541 02241223112D          

 10  9  0  0  1  0            999 V2000
    3.7935   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033442

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3

> <INCHI_KEY>
MQGTZMCASHTGBJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18566930675609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-hydroxypentanoate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.9979635526666663

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70764168196835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8014775283070437

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.4825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f124120a4b8>
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PDB for #<Metabolite:0x00007f124120a4b8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 96120                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.081  -1.686   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.748  -0.146   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415   2.164   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.748   0.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -0.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -0.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082   0.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.416  -0.146   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    8    9                                                       
CONECT    3    8                                                            
CONECT    4    5    6                                                       
CONECT    5    1    4    8                                                  
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    3    5                                                  
CONECT    9    2   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f124120a4b8>
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SMILES for #<Metabolite:0x00007f124120a4b8>
CCCC(O)C(=O)OCC
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INCHI for #<Metabolite:0x00007f124120a4b8>
InChI=1S/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3
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Synonyms
ValueSource
Ethyl 2-hydroxypentanoic acidGenerator
Molecular FormulaC7H14O3
Average Mass146.1843
Monoisotopic Mass146.094294314
IUPAC Nameethyl 2-hydroxypentanoate
Traditional Nameethyl 2-hydroxypentanoate
CAS Registry Number6938-26-7
SMILES
CCCC(O)C(=O)OCC
InChI Identifier
InChI=1S/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3
InChI KeyMQGTZMCASHTGBJ-UHFFFAOYSA-N