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Showing metabocard for Methoxyl (HMDB0303006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:32:12 UTC
Update Date2021-11-15 21:12:12 UTC
HMDB IDHMDB0303006
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxyl
DescriptionMethoxyl, also known as ch3-o(.) or methyloxy, is a member of the class of compounds known as organooxygen compounds. Organooxygen compounds are organic compounds containing a bond between a carbon atom and an oxygen atom. Methoxyl can be found in coconut and tamarind, which makes methoxyl a potential biomarker for the consumption of these food products. A methoxy group is the functional group consisting of a methyl group bound to oxygen. This alkoxy group has the formula O-CH3. On a benzene ring, the Hammett equation classifies a methoxy substituent as an electron-donating group.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303006 (Methoxyl)


  Mrv1533007131513482D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  RAD  1   2   2
M  END
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3D MOL for HMDB0303006 (Methoxyl)

HMDB0303006
     RDKit          3D
Methoxyl
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0515    0.0053    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.0898    0.0809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5104    0.0558    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.8918   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    0.9205   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  RAD  1   2   2
M  END
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3D SDF for HMDB0303006 (Methoxyl)


  Mrv1533007131513482D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  RAD  1   2   2
M  END
> <DATABASE_ID>
HMDB0303006

> <DATABASE_NAME>
hmdb

> <SMILES>
C[O]

> <INCHI_IDENTIFIER>
InChI=1S/CH3O/c1-2/h1H3

> <INCHI_KEY>
GRVDJDISBSALJP-UHFFFAOYSA-N

> <FORMULA>
CH3O

> <MOLECULAR_WEIGHT>
31.034

> <EXACT_MASS>
31.018389717

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
3.063145763329802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyloxidanyl

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-0.07950000000000013

> <ALOGPS_LOGS>
1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
18.8116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxy

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303006 (Methoxyl)

HMDB0303006
     RDKit          3D
Methoxyl
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0515    0.0053    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.0898    0.0809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5104    0.0558    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.8918   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    0.9205   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  RAD  1   2   2
M  END
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PDB for HMDB0303006 (Methoxyl)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0303006 (Methoxyl)

COMPND    HMDB0303006
HETATM    1  C1  UNL     1      -0.052   0.005   0.005  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.339  -0.090   0.081  1.00  0.00           O  
HETATM    3  H1  UNL     1      -0.510   0.056   1.003  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.471  -0.892  -0.517  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.307   0.921  -0.572  1.00  0.00           H  
CONECT    1    2    3    4    5
END
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SMILES for HMDB0303006 (Methoxyl)

C[O]
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INCHI for HMDB0303006 (Methoxyl)

InChI=1S/CH3O/c1-2/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-O(.)ChEBI
MethoxyChEBI
Methoxy radicalChEBI
MethoxylChEBI
MethyloxyChEBI
Chemical FormulaCH3O
Average Molecular Weight31.034
Monoisotopic Molecular Weight31.018389717
IUPAC Namemethyloxidanyl
Traditional Namemethoxy
CAS Registry NumberNot Available
SMILES
C[O]
InChI Identifier
InChI=1S/CH3O/c1-2/h1H3
InChI KeyGRVDJDISBSALJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP-1.4ALOGPS
logP-0.08ChemAxon
logS1.21ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.81 m³·mol⁻¹ChemAxon
Polarizability3.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+113.77730932474
DeepCCS[M-H]-111.94130932474
DeepCCS[M-2H]-147.18530932474
DeepCCS[M+Na]+120.9630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 10V, Positive-QTOFsplash10-001i-9000000000-5303795763ee43f61f9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 20V, Positive-QTOFsplash10-001i-9000000000-5303795763ee43f61f9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 40V, Positive-QTOFsplash10-001i-9000000000-5303795763ee43f61f9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 10V, Negative-QTOFsplash10-001i-9000000000-3b2afb5698b83bcaec912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 20V, Negative-QTOFsplash10-001i-9000000000-3b2afb5698b83bcaec912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 40V, Negative-QTOFsplash10-001i-9000000000-3b2afb5698b83bcaec912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 10V, Positive-QTOFsplash10-001i-9000000000-c15dd5f6d6c57d8e356e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 20V, Positive-QTOFsplash10-001i-9000000000-c15dd5f6d6c57d8e356e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 40V, Positive-QTOFsplash10-001i-9000000000-97f08b189e7503d54eac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 10V, Negative-QTOFsplash10-001i-9000000000-7459f646ffa8c3d4f2362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 20V, Negative-QTOFsplash10-001i-9000000000-7459f646ffa8c3d4f2362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyl 40V, Negative-QTOFsplash10-001i-9000000000-7459f646ffa8c3d4f2362021-10-21Wishart 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 IDFDB007245
KNApSAcK IDNot Available
Chemspider ID109761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123146
PDB IDNot Available
ChEBI ID32772
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