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Showing metabocard for Pentyl benzoate (HMDB0303724)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:08:37 UTC
Update Date2021-09-24 04:08:37 UTC
HMDB IDHMDB0303724
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentyl benzoate
DescriptionPentyl benzoate, also known as pentyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Pentyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl benzoate is an amber, balsam, and floral tasting compound found in sunflower, which makes pentyl benzoate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303724 (Pentyl benzoate)

  Mrv0541 02241216482D          

 14 14  0  0  0  0            999 V2000
    3.2137    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.0000    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303724 (Pentyl benzoate)

HMDB0303724
     RDKit          3D
Pentyl benzoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6948   -1.0128    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1596   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.3956    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2167    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.8475   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.6782   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.2384    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.9934    0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.3708    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    0.4219   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.2207   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.7310    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.5228    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.3205    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.7426    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -1.5364    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.7752    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.1071   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.4044   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    2.2051   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    1.6525    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.4616    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.1703    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.6888   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.0309   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.1633   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.8184   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   -0.8932    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.2735    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.9558    1.5885 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0303724 (Pentyl benzoate)

  Mrv0541 02241216482D          

 14 14  0  0  0  0            999 V2000
    3.2137    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.0000    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303724

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

> <INCHI_KEY>
QKNZNUNCDJZTCH-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.521136691178995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl benzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.7451904596666665

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653458317021

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303724 (Pentyl benzoate)

HMDB0303724
     RDKit          3D
Pentyl benzoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6948   -1.0128    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1596   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.3956    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2167    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.8475   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.6782   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.2384    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.9934    0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.3708    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    0.4219   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.2207   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.7310    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.5228    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.3205    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.7426    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -1.5364    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.7752    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.1071   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.4044   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    2.2051   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    1.6525    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.4616    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.1703    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.6888   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.0309   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.1633   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.8184   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   -0.8932    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.2735    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.9558    1.5885 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
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PDB for HMDB0303724 (Pentyl benzoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.999   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.665   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.333   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.665   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.666   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.000   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.000   2.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.331   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.331  -1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.665   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.665  -2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.999  -1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.999   0.000   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303724 (Pentyl benzoate)

COMPND    HMDB0303724
HETATM    1  C1  UNL     1      -3.695  -1.013   0.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.895   0.160  -0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.174   1.396   0.449  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.695   1.217   0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.067   0.847  -0.776  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.314   0.678  -0.690  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.969  -0.238   0.105  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.270  -0.993   0.819  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.415  -0.371   0.155  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.259   0.422  -0.601  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.614   0.221  -0.484  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.157  -0.731   0.347  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.321  -1.523   1.102  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.965  -1.320   0.984  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.214  -0.743   1.853  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.639  -1.536   1.150  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.080  -1.775   0.336  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.660  -0.107  -1.065  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.988   0.404  -0.009  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.416   2.205  -0.286  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.557   1.653   1.455  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.483   0.462   1.339  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.266   2.170   0.924  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.261   1.689  -1.473  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.611  -0.031  -1.160  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.818   1.163  -1.248  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.304   0.818  -1.056  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.238  -0.893   0.442  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.744  -2.273   1.758  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.315  -1.956   1.588  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END
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SMILES for HMDB0303724 (Pentyl benzoate)

CCCCCOC(=O)C1=CC=CC=C1
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INCHI for HMDB0303724 (Pentyl benzoate)

InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
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Synonyms
ValueSource
Pentyl benzoic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Namepentyl benzoate
Traditional Namepentyl benzoate
CAS Registry NumberNot Available
SMILES
CCCCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChI KeyQKNZNUNCDJZTCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB020051
KNApSAcK IDNot Available
Chemspider ID15462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available