Hmdb loader

Showing metabocard for Methyl benzoate (HMDB0033968)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:32 UTC
Update Date2023-02-21 17:23:49 UTC
HMDB IDHMDB0033968
Secondary Accession Numbers
  • HMDB33968
Metabolite Identification
Common NameMethyl benzoate
DescriptionMethyl benzoate is an ester with the chemical formula C6H5COOCH3. It is formed by the condensation of methanol and benzoic acid. It is a colorless to slightly yellow liquid that is insoluble with water, but miscible with most organic solvents. Methyl benzoate is found in allspice. Methyl benzoate is present in various flower oils, banana, cherry, pimento berry, ceriman (Monstera deliciosa), clove bud and stem, mustard, coffee, black tea, dill, starfruit and cherimoya (Annona cherimola). Methyl benzoate is used in flavourings. It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033968 (Methyl benzoate)

  Mrv1652304162017242D          

 10 10  0  0  0  0            999 V2000
   -2.7341    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033968 (Methyl benzoate)

HMDB0033968
     RDKit          3D
Methyl benzoate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4515    0.2898    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.4268    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.4237   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.3490   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2073   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.0526   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.8554   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.1789   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.0358    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.8235    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.2127    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5868    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.2005   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.8588   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.4822   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.3390   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.8538    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    1.4550    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0033968 (Methyl benzoate)

  Mrv1652304162017242D          

 10 10  0  0  0  0            999 V2000
   -2.7341    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033968

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
QPJVMBTYPHYUOC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152163359144234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl benzoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.9767227799999998

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883125145277917

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.0833

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033968 (Methyl benzoate)

HMDB0033968
     RDKit          3D
Methyl benzoate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4515    0.2898    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.4268    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.4237   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.3490   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2073   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.0526   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.8554   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.1789   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.0358    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.8235    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.2127    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5868    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.2005   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.8588   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.4822   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.3390   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.8538    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    1.4550    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

PDB for HMDB0033968 (Methyl benzoate)

HEADER    PROTEIN                                 16-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-20         0                                  
HETATM    1  C   UNK     0      -5.104   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.437   2.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.771   1.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.771  -0.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.438  -0.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.104  -0.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.770   2.103   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.436   1.333   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.103   2.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.770   3.643   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0033968 (Methyl benzoate)

COMPND    HMDB0033968
HETATM    1  C1  UNL     1       3.451   0.290   0.550  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.045   0.427   0.524  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.216  -0.424  -0.200  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.752  -1.349  -0.854  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.224  -0.207  -0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.040  -1.053  -0.887  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.403  -0.855  -0.863  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.952   0.179  -0.128  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.152   1.036   0.598  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.768   0.824   0.565  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.905   1.213   0.940  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.787  -0.587   1.128  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.768   0.200  -0.525  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.614  -1.859  -1.461  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.105  -1.482  -1.405  1.00  0.00           H  
HETATM   16  H6  UNL     1      -4.031   0.339  -0.106  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.554   1.854   1.183  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.080   1.455   1.109  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
Download

SMILES for HMDB0033968 (Methyl benzoate)

COC(=O)C1=CC=CC=C1
Download

INCHI for HMDB0033968 (Methyl benzoate)

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzoic acid, methyl esterChEBI
Methyl benzenecarboxylateChEBI
Benzoate, methyl esterGenerator
Methyl benzenecarboxylic acidGenerator
Methyl benzoic acidGenerator
Benzoic acid methyl esterHMDB
CloriusHMDB
Methyl ester OF benzoic acidHMDB
MethylbenzoateHMDB
Niobe oilHMDB
Oil OF niobeHMDB
Oniobe oilHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Namemethyl benzoate
Traditional Namemethyl benzoate
CAS Registry Number93-58-3
SMILES
COC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyQPJVMBTYPHYUOC-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
  • Methyl ester
  • 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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-12.3 °CNot Available
Boiling Point198.00 to 199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.1 mg/mL at 20 °CNot Available
LogP2.12Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012198
KNApSAcK IDC00007546
Chemspider ID6883
KEGG Compound IDNot Available
BioCyc IDCPD-6441
BiGG IDNot Available
Wikipedia LinkMethyl_benzoate
METLIN IDNot Available
PubChem Compound7150
PDB IDNot Available
ChEBI ID72775
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015012
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .