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Showing metabocard for Butadiene monoxide (HMDB0249453)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:57:57 UTC
Update Date2021-09-26 23:00:21 UTC
HMDB IDHMDB0249453
Secondary Accession NumbersNone
Metabolite Identification
Common NameButadiene monoxide
Description2-ethenyloxirane 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). Based on a literature review very few articles have been published on 2-ethenyloxirane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butadiene monoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butadiene monoxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249453 (Butadiene monoxide)

  Mrv1572004221603312D          

  5  5  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0249453 (Butadiene monoxide)

HMDB0249453
     RDKit          3D
Butadiene monoxide
 11 11  0  0  0  0  0  0  0  0999 V2000
    1.8258   -0.0648    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.6410    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.1951    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    0.0544   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.0910   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.6480   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.0018   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.7017    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.7795    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.6243    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -0.6904   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0249453 (Butadiene monoxide)

  Mrv1572004221603312D          

  5  5  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249453

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2

> <INCHI_KEY>
GXBYFVGCMPJVJX-UHFFFAOYSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.091

> <EXACT_MASS>
70.041864813

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.44956612946594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyloxirane

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.7440413849999997

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208468156925142

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
19.8764

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxirane, ethenyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249453 (Butadiene monoxide)

HMDB0249453
     RDKit          3D
Butadiene monoxide
 11 11  0  0  0  0  0  0  0  0999 V2000
    1.8258   -0.0648    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.6410    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.1951    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    0.0544   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.0910   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.6480   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.0018   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.7017    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.7795    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.6243    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -0.6904   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0249453 (Butadiene monoxide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4    5                                                       
CONECT    4    2    3    5                                                  
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0249453 (Butadiene monoxide)

COMPND    HMDB0249453
HETATM    1  C1  UNL     1       1.826  -0.065   0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.666  -0.641   0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.533   0.195   0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.670   0.054  -0.129  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.656   1.091  -0.499  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.724  -0.648  -0.019  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.872   1.002  -0.034  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.614  -1.702   0.664  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.555   0.779   1.635  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.602   0.624   0.092  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.684  -0.690  -0.958  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    5    9
CONECT    4    5   10   11
END
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SMILES for HMDB0249453 (Butadiene monoxide)

C=CC1CO1
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INCHI for HMDB0249453 (Butadiene monoxide)

InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-EBMeSH
1,2-EpoxybuteneMeSH
1,2-Epoxybutene-3MeSH
3,4-Epoxy-1-buteneMeSH
bmo CPDMeSH
Butadiene monoepoxideMeSH
Butadiene monoxideMeSH
Butadiene oxideMeSH
ButadienemonoepoxideMeSH
Homopolymer OF 3,4-epoxy-1-buteneMeSH
Vinyl oxiraneMeSH
Chemical FormulaC4H6O
Average Molecular Weight70.091
Monoisotopic Molecular Weight70.041864813
IUPAC Name2-ethenyloxirane
Traditional Nameoxirane, ethenyl-
CAS Registry NumberNot Available
SMILES
C=CC1CO1
InChI Identifier
InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2
InChI KeyGXBYFVGCMPJVJX-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12997
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]