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Showing metabocard for (3-Methylphenyl)methyl acetate (HMDB0041473)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:09:49 UTC
Update Date2023-02-21 17:28:43 UTC
HMDB IDHMDB0041473
Secondary Accession Numbers
  • HMDB41473
Metabolite Identification
Common Name(3-Methylphenyl)methyl acetate
Description(3-Methylphenyl)methyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on (3-Methylphenyl)methyl acetate.
Structure
Data?1677000523
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041473 ((3-Methylphenyl)methyl acetate)

  Mrv1652305052017402D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041473 ((3-Methylphenyl)methyl acetate)

HMDB0041473
     RDKit          3D
(3-Methylphenyl)methyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8221    1.7587    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.3934    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.6604    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.2569    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -1.0327    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.9352   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -2.1212   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.0738   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.8927   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.2793   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    1.5585   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.2720   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.4639   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    2.1398    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.8450   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.6175   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.5445    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.0894    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -3.0196   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.8573   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.5028    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    1.7861   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3984    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.1894   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0041473 ((3-Methylphenyl)methyl acetate)

  Mrv1652305052017402D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041473

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3

> <INCHI_KEY>
QPTQLFCBVFKFLY-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.07122116563138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-methylphenyl)methyl acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.1604428483333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728929339478

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.06660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-methylphenyl)methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041473 ((3-Methylphenyl)methyl acetate)

HMDB0041473
     RDKit          3D
(3-Methylphenyl)methyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8221    1.7587    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.3934    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.6604    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.2569    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -1.0327    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.9352   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -2.1212   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.0738   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.8927   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.2793   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    1.5585   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.2720   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.4639   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    2.1398    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.8450   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.6175   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.5445    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.0894    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -3.0196   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.8573   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.5028    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    1.7861   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3984    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.1894   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0041473 ((3-Methylphenyl)methyl acetate)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   10                                                       
CONECT    6    8   10                                                       
CONECT    7   10   12                                                       
CONECT    8    1    4    6                                                  
CONECT    9    2   11   12                                                  
CONECT   10    5    6    7                                                  
CONECT   11    9                                                            
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041473 ((3-Methylphenyl)methyl acetate)

COMPND    HMDB0041473
HETATM    1  C1  UNL     1       3.822   1.759   0.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.257   0.393   0.267  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.939  -0.660   0.335  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.881   0.257   0.155  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.307  -1.033   0.122  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.171  -0.935  -0.001  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.882  -2.121  -0.046  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.257  -2.074  -0.160  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.952  -0.893  -0.231  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.229   0.279  -0.185  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.967   1.559  -0.260  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.843   0.272  -0.070  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.130   2.464  -0.216  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.962   2.140   1.330  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.797   1.845  -0.214  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.712  -1.617  -0.753  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.551  -1.545   1.078  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.386  -3.089   0.006  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.791  -3.020  -0.194  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.044  -0.857  -0.322  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.956   1.503   0.244  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.203   1.786  -1.336  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.421   2.398   0.185  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.258   1.189  -0.032  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7    7   12
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   12   12
CONECT   11   21   22   23
CONECT   12   24
END
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SMILES for HMDB0041473 ((3-Methylphenyl)methyl acetate)

CC(=O)OCC1=CC=CC(C)=C1
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INCHI for HMDB0041473 ((3-Methylphenyl)methyl acetate)

InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3-Methylphenyl)methyl acetic acidGenerator
3-Methylbenzyl alcoholHMDB
Benzenemethanol, 3-methyl-, acetateHMDB
m-Methylbenzyl acetateHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name(3-methylphenyl)methyl acetate
Traditional Name(3-methylphenyl)methyl acetate
CAS Registry Number17369-57-2
SMILES
CC(=O)OCC1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI KeyQPTQLFCBVFKFLY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Toluene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point226 °CNot Available
Boiling Point221.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility372.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.549 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB021434
KNApSAcK IDNot Available
Chemspider ID78550
KEGG Compound IDC07216
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87083
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .