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Showing metabocard for Butyl benzoate (HMDB0303178)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:59:40 UTC
Update Date2021-09-23 23:59:41 UTC
HMDB IDHMDB0303178
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyl benzoate
DescriptionButyl benzoate, also known as butyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Butyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl benzoate is a mild, amber, and balsamic tasting compound found in papaya, which makes butyl benzoate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303178 (Butyl benzoate)

  Mrv0541 02241219082D          

 13 13  0  0  0  0            999 V2000
    2.6461   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.4006    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303178 (Butyl benzoate)

HMDB0303178
     RDKit          3D
Butyl benzoate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.1991   -1.1935   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.3385   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    0.5133    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.3483    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.5504    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    1.1794    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.4317    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    0.4137   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    1.0767   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    0.3613   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.0240   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -1.6894   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.9447   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -2.0759    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -1.4064   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.6170    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.0048   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.2781   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.1617    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.1923    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.0737    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9499   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    2.1763   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.8386   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -1.6208   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.7827   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -1.4633    0.1198 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0303178 (Butyl benzoate)

  Mrv0541 02241219082D          

 13 13  0  0  0  0            999 V2000
    2.6461   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.4006    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303178

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

> <INCHI_KEY>
XSIFPSYPOVKYCO-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.067190786406222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl benzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.300621794666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653175659674

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.95690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303178 (Butyl benzoate)

HMDB0303178
     RDKit          3D
Butyl benzoate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.1991   -1.1935   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.3385   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    0.5133    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.3483    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.5504    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    1.1794    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.4317    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    0.4137   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    1.0767   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    0.3613   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.0240   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -1.6894   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.9447   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -2.0759    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -1.4064   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.6170    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.0048   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.2781   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.1617    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.1923    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.0737    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9499   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    2.1763   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.8386   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -1.6208   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.7827   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -1.4633    0.1198 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0303178 (Butyl 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       4.939  -0.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.191   0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.843  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.496   0.748   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.299  -0.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.047   0.748   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.047   2.245   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.395  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.395  -1.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.592  -2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.939  -1.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.939  -0.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.592   0.748   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0303178 (Butyl benzoate)

COMPND    HMDB0303178
HETATM    1  C1  UNL     1       4.199  -1.193  -0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.954  -0.339  -0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.745   0.513   0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.508   1.348   0.587  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.355   0.550   0.388  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.865   1.179   0.193  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.888   2.432   0.203  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.102   0.414  -0.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.274   1.077  -0.206  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.434   0.361  -0.406  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.405  -1.024  -0.416  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.207  -1.689  -0.225  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.070  -0.945  -0.029  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.952  -2.076   0.310  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.603  -1.406  -1.290  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.982  -0.617   0.286  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.062  -1.005  -0.542  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.988   0.278  -1.363  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.593   1.162   1.013  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.629  -0.192   1.634  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.366   2.074   1.416  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.633   1.950  -0.337  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.329   2.176  -0.203  1.00  0.00           H  
HETATM   24  H11 UNL     1      -5.387   0.839  -0.558  1.00  0.00           H  
HETATM   25  H12 UNL     1      -5.287  -1.621  -0.568  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.183  -2.783  -0.233  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.137  -1.463   0.120  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
END
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SMILES for HMDB0303178 (Butyl benzoate)

CCCCOC(=O)C1=CC=CC=C1
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INCHI for HMDB0303178 (Butyl benzoate)

InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Anthrapole azChEBI
Benzoic acid butyl esterChEBI
Benzoic acid N-butyl esterChEBI
Benzoic acid, butyl esterChEBI
Dai cari XBNChEBI
N-Butyl benzoateChEBI
Benzoate butyl esterGenerator
Benzoate N-butyl esterGenerator
Benzoate, butyl esterGenerator
N-Butyl benzoic acidGenerator
Butyl benzoic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Namebutyl benzoate
Traditional Namebutyl benzoate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI KeyXSIFPSYPOVKYCO-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
StateLiquid
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 IDFDB008741
KNApSAcK IDC00055629
Chemspider ID8374
KEGG Compound IDNot Available
BioCyc IDCPD-19955
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID156070
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available