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Showing metabocard for Methyloxirane (HMDB0031558)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:03 UTC
Update Date2023-02-21 17:20:49 UTC
HMDB IDHMDB0031558
Secondary Accession Numbers
  • HMDB31558
Metabolite Identification
Common NameMethyloxirane
DescriptionMethyloxirane, also known as 2,3-epoxypropane or propylene oxide, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Methyloxirane is a sweet and ethereal tasting compound. Methyloxirane is a potentially toxic compound.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031558 (Methyloxirane)

  Mrv1652305271900212D          

  4  4  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031558 (Methyloxirane)

HMDB0031558
     RDKit          3D
Methyloxirane
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.2457   -0.0629   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -0.3066    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.1377   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.9778    0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    0.5258   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.5199    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -1.0662   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.0827    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.2706   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.6278   -1.5354 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  2  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for HMDB0031558 (Methyloxirane)

  Mrv1652305271900212D          

  4  4  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031558

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
GOOHAUXETOMSMM-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.0791

> <EXACT_MASS>
58.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.333758711147767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloxirane

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.36959951633333327

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.176651995436523

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
15.462299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylene oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031558 (Methyloxirane)

HMDB0031558
     RDKit          3D
Methyloxirane
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.2457   -0.0629   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -0.3066    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.1377   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.9778    0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    0.5258   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.5199    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -1.0662   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.0827    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.2706   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.6278   -1.5354 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  2  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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PDB for HMDB0031558 (Methyloxirane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    4                                                  
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    8    0
END
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3D PDB for HMDB0031558 (Methyloxirane)

COMPND    HMDB0031558
HETATM    1  C1  UNL     1      -1.246  -0.063  -0.375  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.138  -0.307   0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.338   0.138  -0.539  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.764   0.978   0.520  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.326   0.526  -1.290  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.783   0.520   0.430  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.745  -1.066  -0.496  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.216  -1.083   0.906  1.00  0.00           H  
HETATM    9  H5  UNL     1       2.305  -0.271  -0.178  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.339   0.628  -1.535  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    4    9   10
END
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SMILES for HMDB0031558 (Methyloxirane)

CC1CO1
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INCHI for HMDB0031558 (Methyloxirane)

InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC3H6O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
IUPAC Name2-methyloxirane
Traditional Namepropylene oxide
CAS Registry Number75-56-9
SMILES
CC1CO1
InChI Identifier
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
InChI KeyGOOHAUXETOMSMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-111.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility590 mg/mL at 25 °CNot Available
LogP0.03Not Available
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 IDFDB008171
KNApSAcK IDC00012262
Chemspider ID6138
KEGG Compound IDC15508
BioCyc ID12-EPOXYPROPANE
BiGG IDNot Available
Wikipedia LinkPropylene_oxide
METLIN IDNot Available
PubChem Compound6378
PDB IDNot Available
ChEBI ID38685
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 References