Showing metabocard for propyl butanoate (MMDBc0033436)

Not Available
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:31 UTC
Update Date2024-10-07 01:08:01 UTC
Metabolite IDMMDBc0033436
Metabolite Identification
Common Namepropyl butanoate
DescriptionPropyl butyrate, also known as propyl butanoate, is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol. Propyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7021d808>


  Mrv1652305271900272D          

  9  8  0  0  0  0            999 V2000
   -3.4989    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb7021d808>

HMDB0039618
     RDKit          3D
Propyl butyrate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.1681   -0.1291    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.5463   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -0.2864    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4958   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    0.1056    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.0167    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.9624   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.3369    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.9963   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.2251    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.2310    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    0.1432   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    0.7574   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.5102    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.2556   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.4992    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9629    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    1.0831   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0057   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.2219    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.8322    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.9670   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.1546   -0.6255 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb7021d808>


  Mrv1652305271900272D          

  9  8  0  0  0  0            999 V2000
   -3.4989    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033436

> <DATABASE_NAME>
MIME

> <SMILES>
CCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
HUAZGNHGCJGYNP-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.440781603226114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl butanoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.9469832033333332

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032599483942176

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propylbutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb7021d808>

HMDB0039618
     RDKit          3D
Propyl butyrate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.1681   -0.1291    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.5463   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -0.2864    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4958   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    0.1056    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.0167    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.9624   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.3369    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.9963   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.2251    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.2310    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    0.1432   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    0.7574   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.5102    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.2556   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.4992    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9629    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    1.0831   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0057   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.2219    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.8322    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.9670   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.1546   -0.6255 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for #<Metabolite:0x00007fdb7021d808>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.531   5.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.198   5.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.864   5.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.530   5.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.197   5.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.137   5.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.471   5.940   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.197   7.480   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.804   5.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    5                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fdb7021d808>

COMPND    HMDB0039618
HETATM    1  C1  UNL     1       4.168  -0.129   0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   0.546  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.667  -0.286   0.250  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.535   0.496  -0.092  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.749   0.106   0.158  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.900  -1.017   0.724  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.910   0.962  -0.219  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.216   0.337   0.149  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.408  -0.996  -0.542  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.010  -1.225   0.065  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.650   0.231   0.997  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.874   0.143  -0.763  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.747   0.757  -1.277  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.804   1.510   0.332  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.636  -1.256  -0.280  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.731  -0.499   1.327  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.847   1.963   0.255  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.893   1.083  -1.338  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.023   1.006  -0.214  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.306   0.222   1.247  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.982  -1.832   0.043  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.938  -0.967  -1.558  1.00  0.00           H  
HETATM   23  H14 UNL     1      -4.519  -1.155  -0.625  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for #<Metabolite:0x00007fdb7021d808>

CCCOC(=O)CCC
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INCHI for #<Metabolite:0x00007fdb7021d808>

InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
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Synonyms
ValueSource
1-Propyl butyrateChEBI
Butanoic acid, propyl esterChEBI
Butyric acid, propyl esterChEBI
N-Butyric acid N-propyl esterChEBI
N-Propanol butyrateChEBI
N-Propyl butyrateChEBI
N-Propyl N-butyrateChEBI
N-Propyl-N-butanoateChEBI
Propyl butanoateChEBI
Propyl ester OF butanoic acidChEBI
Propyl N-butyrateChEBI
1-Propyl butyric acidGenerator
Butanoate, propyl esterGenerator
Butyrate, propyl esterGenerator
N-Butyrate N-propyl esterGenerator
N-Propanol butyric acidGenerator
N-Propyl butyric acidGenerator
N-Propyl N-butyric acidGenerator
N-Propyl-N-butanoic acidGenerator
Propyl butanoic acidGenerator
Propyl ester OF butanoateGenerator
Propyl N-butyric acidGenerator
Propyl butyric acidGenerator
Propyl bytanoateHMDB
Propionyl butyric acidGenerator
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Namepropyl butanoate
Traditional NameN-propylbutyrate
CAS Registry Number105-66-8
SMILES
CCCOC(=O)CCC
InChI Identifier
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChI KeyHUAZGNHGCJGYNP-UHFFFAOYSA-N