Showing metabocard for Propyl hexanoate (MMDBc0033396)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:49 UTC
Update Date2022-08-31 22:35:50 UTC
Metabolite IDMMDBc0033396
Metabolite Identification
Common NamePropyl hexanoate
DescriptionPropyl hexanoate is found in alcoholic beverages. Propyl hexanoate is a flavouring ingredient. Propyl hexanoate is a constituent of apple, apricot, grapes, passion fruit, starfruit, mountain papaya, other fruits, cheeses and various alcoholic beverages.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12414b3890>


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12414b3890>

HMDB0034165
     RDKit          3D
Propyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2313   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.6119   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.1202    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.2064    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.6134    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.0061    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.1393   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.7461   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.2957   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.9497   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.7276    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4570   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8038   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -0.4084   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.1461    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.3116   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3161   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.6910    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.7731    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.9381    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.2090    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.3412    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0572   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.0969   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.8039   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1926   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.3743    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.1955   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1612    1.1297 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12414b3890>


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033396

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
HTUIWRWYYVBCFT-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.395291512728086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl hexanoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.836120533333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707661959022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f12414b3890>

HMDB0034165
     RDKit          3D
Propyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2313   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.6119   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.1202    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.2064    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.6134    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.0061    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.1393   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.7461   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.2957   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.9497   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.7276    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4570   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8038   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -0.4084   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.1461    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.3116   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3161   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.6910    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.7731    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.9381    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.2090    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.3412    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0572   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.0969   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.8039   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1926   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.3743    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.1955   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1612    1.1297 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for #<Metabolite:0x00007f12414b3890>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f12414b3890>

COMPND    HMDB0034165
HETATM    1  C1  UNL     1      -4.231  -0.583  -0.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.497   0.612  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.172   0.120   0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.347   1.206   0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.038   0.613   1.437  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.732   0.006   0.323  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.513  -1.139  -0.118  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.742   0.746  -0.256  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.541   0.296  -1.309  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.324  -0.950  -0.980  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.249  -0.728   0.187  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.020  -1.457  -0.142  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.753  -0.804  -1.766  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.316  -0.408  -0.873  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.098   1.146   0.547  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.268   1.312  -1.045  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.626  -0.316  -0.535  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.317  -0.691   1.068  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.867   1.773   1.715  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.069   1.938   0.143  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.272  -0.209   2.177  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.571   1.341   2.007  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.889   0.057  -2.192  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.218   1.097  -1.639  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.648  -1.804  -0.787  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.927  -1.193  -1.889  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.401   0.374   0.329  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.243  -1.196  -0.040  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.890  -1.161   1.130  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    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for #<Metabolite:0x00007f12414b3890>

CCCCCC(=O)OCCC
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INCHI for #<Metabolite:0x00007f12414b3890>

InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
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Synonyms
ValueSource
Caproic acid propyl esterChEBI
Caproyl acid propyl esterChEBI
Hexanoic acid propyl esterChEBI
N-Propyl hexanoatenChEBI
Propyl caproateChEBI
Caproate propyl esterGenerator
Hexanoate propyl esterGenerator
Propyl caproic acidGenerator
Propyl hexanoic acidGenerator
FEMA 2949HMDB
Hexanoic acid, propyl esterHMDB
N-Propyl hexanoateHMDB
N-Propyl N-hexanoateHMDB
Propionyl hexanoic acidGenerator
Molecular FormulaC9H18O2
Average Mass158.238
Monoisotopic Mass158.13067982
IUPAC Namepropyl hexanoate
Traditional Namepropyl hexanoate
CAS Registry Number626-77-7
SMILES
CCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI KeyHTUIWRWYYVBCFT-UHFFFAOYSA-N