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Showing metabocard for 4-Methoxybenzyl formate (HMDB0034993)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:55:47 UTC
Update Date2023-02-21 17:24:32 UTC
HMDB IDHMDB0034993
Secondary Accession Numbers
  • HMDB34993
Metabolite Identification
Common Name4-Methoxybenzyl formate
Description4-Methoxybenzyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl formate is an anisic, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl formate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034993 (4-Methoxybenzyl formate)

  Mrv0541 05061308102D          

 12 12  0  0  0  0            999 V2000
    0.0000    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
    0.0000    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
    0.0000    0.8250    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   -2.4750    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for HMDB0034993 (4-Methoxybenzyl formate)

HMDB0034993
     RDKit          3D
4-Methoxybenzyl formate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.8549   -0.4611   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.0952   -1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.0639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.6471   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.6420   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.0540    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.0308    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.4171    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.2976   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -1.2967   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.5239    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.5264    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.0404    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.5332   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -0.3589   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1195   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.1151   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.7818    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.9775    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.0040   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.9926    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.9809    1.0393 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0034993 (4-Methoxybenzyl formate)

  Mrv0541 05061308102D          

 12 12  0  0  0  0            999 V2000
    0.0000    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
    0.0000    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
    0.0000    0.8250    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   -2.4750    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034993

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3

> <INCHI_KEY>
XPDORSROGAZEGY-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10389380553394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)methyl formate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.4406514853333332

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820592681054999

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
43.99810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)methyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034993 (4-Methoxybenzyl formate)

HMDB0034993
     RDKit          3D
4-Methoxybenzyl formate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.8549   -0.4611   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.0952   -1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.0639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.6471   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.6420   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.0540    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.0308    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.4171    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.2976   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -1.2967   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.5239    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.5264    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.0404    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.5332   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -0.3589   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1195   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.1151   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.7818    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.9775    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.0040   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.9926    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.9809    1.0393 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0034993 (4-Methoxybenzyl formate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   12                                                       
CONECT    7   10   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   11                                                  
CONECT   10    7                                                            
CONECT   11    1    9                                                       
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0034993 (4-Methoxybenzyl formate)

COMPND    HMDB0034993
HETATM    1  C1  UNL     1      -3.855  -0.461  -0.874  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.657   0.095  -1.331  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.466   0.064  -0.624  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.351   0.647  -1.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.868   0.642  -0.508  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.004   0.054   0.732  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.306   0.031   1.474  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.379   0.417   0.673  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.700  -0.298  -0.469  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.005  -1.297  -0.761  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.130  -0.524   1.266  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.344  -0.526   0.614  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.250   0.040   0.035  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.746  -1.533  -0.633  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.620  -0.359  -1.655  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.443   1.120  -2.166  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.734   1.115  -0.973  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.196   0.782   2.292  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.407  -0.978   1.921  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.544  -0.004  -1.113  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.054  -0.993   2.238  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.226  -0.981   1.039  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8   18   19
CONECT    8    9
CONECT    9   10   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0034993 (4-Methoxybenzyl formate)

COC1=CC=C(COC=O)C=C1
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INCHI for HMDB0034993 (4-Methoxybenzyl formate)

InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxybenzyl formic acidGenerator
4-Methoxybenzenemethyl formateHMDB
Anisyl alcohol, formateHMDB
Anisyl formateHMDB
Anisyl methanoateHMDB
Benzenemethanol, 4-methoxy-, 1-formateHMDB
Benzenemethanol, 4-methoxy-, formateHMDB
Benzyl alcohol, P-methoxy-, formateHMDB
Benzyl alcohol, P-methoxy-, formate (8ci)HMDB
FEMA 2101HMDB
P-Anisyl formateHMDB
P-Methoxybenzyl alcohol, formateHMDB
P-Methoxybenzyl formateHMDB
P-Methoxybenzyl methanoateHMDB
(4-Methoxyphenyl)methyl formic acidGenerator
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name(4-methoxyphenyl)methyl formate
Traditional Name(4-methoxyphenyl)methyl formate
CAS Registry Number122-91-8
SMILES
COC1=CC=C(COC=O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
InChI KeyXPDORSROGAZEGY-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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2679 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.252 (est)The Good Scents Company Information System
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 IDFDB013596
KNApSAcK IDNot Available
Chemspider ID55013
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61054
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020891
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.. .