Showing metabocard for Anisyl formate (MMDBc0047665)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:46 UTC
Update Date2024-04-30 20:28:29 UTC
Metabolite IDMMDBc0047665
Metabolite Identification
Common NameAnisyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d84cb690>


  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 #<Metabolite:0x00007f46d84cb690>

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
Download

3D SDF for #<Metabolite:0x00007f46d84cb690>


  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>
MMDBc0047665

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f46d84cb690>

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 #<Metabolite:0x00007f46d84cb690>

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 #<Metabolite:0x00007f46d84cb690>

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 #<Metabolite:0x00007f46d84cb690>

COC1=CC=C(COC=O)C=C1
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INCHI for #<Metabolite:0x00007f46d84cb690>

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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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
Molecular FormulaC9H10O3
Average Mass166.1739
Monoisotopic Mass166.062994186
IUPAC Name(4-methoxyphenyl)methyl formate
Traditional Name(4-methoxyphenyl)methyl formate
CAS Registry NumberNot Available
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