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Showing NP-Card for Methoxyl (NP0047093)

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Record Information
Version2.0
Created at2022-03-17 20:34:32 UTC
Updated at2022-03-17 20:34:32 UTC
NP-MRD IDNP0047093
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethoxyl
Description Methoxyl was first documented in 2014 (PMID: 24422895).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047093 (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 NP0047093 (Methoxyl)

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3D SDF for NP0047093 (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>
NP0047093

> <DATABASE_NAME>
NP-MRD

> <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 NP0047093 (Methoxyl)
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PDB for NP0047093 (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 NP0047093 (Methoxyl)
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SMILES for NP0047093 (Methoxyl)
C[O]
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INCHI for NP0047093 (Methoxyl)
InChI=1S/CH3O/c1-2/h1H3
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View in JSmol
Synonyms
ValueSource
CH3-O(.)ChEBI
MethoxyChEBI
Methoxy radicalChEBI
MethyloxyChEBI
MethoxylChEBI
Chemical FormulaCH3O
Average Mass31.0340 Da
Monoisotopic Mass31.01839 Da
IUPAC Namemethyloxidanyl
Traditional Namemethoxy
CAS Registry Number2143-68-2
SMILES
C[O]
InChI Identifier
InChI=1S/CH3O/c1-2/h1H3
InChI KeyGRVDJDISBSALJP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cocos nuciferaFooDB
Tamarindus indicaFooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007245  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxy group  
METLIN IDNot Available
PubChem Compound123146  
PDB IDNot Available
ChEBI ID32772  
Good Scents IDNot Available
References
General References
  1. Pejin B, Savic A, Sokovic M, Glamoclija J, Ciric A, Nikolic M, Radotic K, Mojovic M: Further in vitro evaluation of antiradical and antimicrobial activities of phytol. Nat Prod Res. 2014;28(6):372-6. doi: 10.1080/14786419.2013.869692. Epub 2014 Jan  14. [PubMed:24422895  ] 
  2. Azman NA, Peiro S, Fajari L, Julia L, Almajano MP: Radical scavenging of white tea and its flavonoid constituents by electron paramagnetic resonance (EPR) spectroscopy. J Agric Food Chem. 2014 Jun 25;62(25):5743-8. doi: 10.1021/jf501707p. Epub 2014 Jun 17. [PubMed:24885813  ]