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Showing metabocard for benzylmethyl ether (HMDB0303847)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:06:02 UTC
Update Date2021-09-24 05:06:02 UTC
HMDB IDHMDB0303847
Secondary Accession NumbersNone
Metabolite Identification
Common Namebenzylmethyl ether
Description(methoxymethyl)benzene belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on (methoxymethyl)benzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303847 (benzylmethyl ether)


  Mrv1533004161515182D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0303847 (benzylmethyl ether)

HMDB0303847
     RDKit          3D
benzylmethyl ether
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2664    0.1072    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.0676    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.0381   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.0059   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    1.1459   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.1028   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.0938    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -1.2483   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.2010   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    1.0044   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.7717   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.0240    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.9450   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.8519   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    2.1115   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.0394   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1032    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.1895    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -2.1208   -0.2359 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0303847 (benzylmethyl ether)


  Mrv1533004161515182D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303847

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
GQKZBCPTCWJTAS-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.167

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.018783242725542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methoxymethyl)benzene

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.8490225523333335

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132326920497516

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl methyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303847 (benzylmethyl ether)

HMDB0303847
     RDKit          3D
benzylmethyl ether
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2664    0.1072    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.0676    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.0381   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.0059   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    1.1459   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.1028   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.0938    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -1.2483   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.2010   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    1.0044   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.7717   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.0240    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.9450   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.8519   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    2.1115   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.0394   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1032    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.1895    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -2.1208   -0.2359 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0303847 (benzylmethyl ether)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0303847 (benzylmethyl ether)

COMPND    HMDB0303847
HETATM    1  C1  UNL     1       3.266   0.107   0.585  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.897   0.068   0.819  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.267   0.038  -0.415  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.221  -0.006  -0.271  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.978   1.146  -0.212  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.350   1.103  -0.079  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.033  -0.094   0.000  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.279  -1.248  -0.059  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.906  -1.201  -0.192  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.570   1.004  -0.001  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.491  -0.772  -0.082  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.870   0.024   1.507  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.511   0.945  -1.003  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.553  -0.852  -1.025  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.456   2.112  -0.273  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.920   2.039  -0.035  1.00  0.00           H  
HETATM   17  H8  UNL     1      -4.111  -0.103   0.104  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.834  -2.189   0.005  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.336  -2.121  -0.236  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0303847 (benzylmethyl ether)

COCC1=CC=CC=C1
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INCHI for HMDB0303847 (benzylmethyl ether)

InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MethoxymethylbenzeneMeSH
Chemical FormulaC8H10O
Average Molecular Weight122.167
Monoisotopic Molecular Weight122.073164942
IUPAC Name(methoxymethyl)benzene
Traditional Namebenzyl methyl ether
CAS Registry NumberNot Available
SMILES
COCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyGQKZBCPTCWJTAS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
PropertyValueSource
logP1.69ALOGPS
logP1.85ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.63 m³·mol⁻¹ChemAxon
Polarizability14.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+123.89832859911
AllCCS[M+H-H2O]+119.04932859911
AllCCS[M+Na]+129.73332859911
AllCCS[M+NH4]+128.42632859911
AllCCS[M-H]-125.17632859911
AllCCS[M+Na-2H]-127.28832859911
AllCCS[M+HCOO]-129.65732859911
DeepCCS[M+H]+125.12930932474
DeepCCS[M-H]-122.27930932474
DeepCCS[M-2H]-158.9830932474
DeepCCS[M+Na]+133.77630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 10V, Positive-QTOFsplash10-00di-3900000000-75f8fefb1ad679afd2452019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 20V, Positive-QTOFsplash10-00dl-7900000000-d6276da131d5c058bbf62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 40V, Positive-QTOFsplash10-0006-9000000000-e4725f2e4382995b06f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 10V, Negative-QTOFsplash10-00di-0900000000-33765ce052946ce284702019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 20V, Negative-QTOFsplash10-00di-2900000000-b8b3649d5d297fdfc1462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 40V, Negative-QTOFsplash10-004i-9100000000-da8c2e5a5bc859d1c2782019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 10V, Positive-QTOFsplash10-0006-9000000000-10e0ce95dec8b2fe54042021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 20V, Positive-QTOFsplash10-0006-9000000000-8f1af1e2ef8f11c12db32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 40V, Positive-QTOFsplash10-0006-9000000000-99d69bcc2159ade681182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 10V, Negative-QTOFsplash10-00b9-9500000000-a91bf09c64003aec84c32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 20V, Negative-QTOFsplash10-002f-9000000000-13754bb0ec2868be300a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - benzylmethyl ether 40V, Negative-QTOFsplash10-004i-9000000000-a17422bc4b2f262af5ea2021-10-21Wishart LabView Spectrum
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 IDFDB029661
KNApSAcK IDC00051549
Chemspider ID21170543
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available