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Showing metabocard for Isobutylene (HMDB0253606)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:24:12 UTC
Update Date2021-09-26 23:06:55 UTC
HMDB IDHMDB0253606
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutylene
Description2-methylprop-1-ene, also known as isobutylene or 1,1-dimethylethylene, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2-methylprop-1-ene is possibly neutral. 2-methylprop-1-ene is a potentially toxic compound. An alkene that is prop-1-ene substituted by a methyl group at position 2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutylene 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 HMDB0253606 (Isobutylene)


  Mrv0541 05041407322D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  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 HMDB0253606 (Isobutylene)

HMDB0253606
     RDKit          3D
Isobutylene
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.0419   -0.4020    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.0366    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.7308   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.3912   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.1505    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.9564    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1070   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.1151   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.5803    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.4291   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.7784   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.2471   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0253606 (Isobutylene)


  Mrv0541 05041407322D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253606

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3

> <INCHI_KEY>
VQTUBCCKSQIDNK-UHFFFAOYSA-N

> <FORMULA>
C4H8

> <MOLECULAR_WEIGHT>
56.1063

> <EXACT_MASS>
56.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.451255449545628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-1-ene

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7368051830000002

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.9313

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253606 (Isobutylene)

HMDB0253606
     RDKit          3D
Isobutylene
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.0419   -0.4020    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.0366    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.7308   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.3912   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.1505    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.9564    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1070   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.1151   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.5803    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.4291   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.7784   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.2471   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0253606 (Isobutylene)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0253606 (Isobutylene)

COMPND    HMDB0253606
HETATM    1  C1  UNL     1      -0.042  -0.402   1.389  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.006  -0.037   0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.152   0.731  -0.416  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.186  -0.391  -0.708  1.00  0.00           C  
HETATM    5  H1  UNL     1      -0.892  -0.150   2.003  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.783  -0.956   1.801  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.980   1.107  -1.435  1.00  0.00           H  
HETATM    8  H4  UNL     1      -2.085   0.115  -0.328  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.315   1.580   0.307  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.911   0.429  -0.786  1.00  0.00           H  
HETATM   11  H7  UNL     1       0.877  -0.778  -1.723  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.704  -1.247  -0.228  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    4
CONECT    3    7    8    9
CONECT    4   10   11   12
END
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SMILES for HMDB0253606 (Isobutylene)

CC(C)=C
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INCHI for HMDB0253606 (Isobutylene)

InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-DimethylethyleneChEBI
2-MethylpropyleneChEBI
IsobuteneChEBI
IsobutyleneChEBI
IsopropylidenemethyleneChEBI
2-MethylpropeneMeSH
2-Methyl propeneMeSH
Chemical FormulaC4H8
Average Molecular Weight56.1063
Monoisotopic Molecular Weight56.062600256
IUPAC Name2-methylprop-1-ene
Traditional Nameisobutylene
CAS Registry NumberNot Available
SMILES
CC(C)=C
InChI Identifier
InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3
InChI KeyVQTUBCCKSQIDNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
PropertyValueSource
logP1.87ALOGPS
logP1.74ChemAxon
logS-0.48ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.93 m³·mol⁻¹ChemAxon
Polarizability7.45 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]+122.75530932474
DeepCCS[M-H]-120.85630932474
DeepCCS[M-2H]-156.630932474
DeepCCS[M+Na]+131.00630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.1574 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1667.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid601.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid227.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid412.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid478.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid620.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)316.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1033.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid413.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1183.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid389.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate601.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA509.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water140.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsobutyleneCC(C)=C449.6Standard polar33892256
IsobutyleneCC(C)=C400.0Standard non polar33892256
IsobutyleneCC(C)=C383.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isobutylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-beae3ae10634d4c9235b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-a2b0bb3a61d628705d4b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 10V, Positive-QTOFsplash10-0a4i-9000000000-41116bd83efb5b25f5a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 20V, Positive-QTOFsplash10-0a4i-9000000000-a5326fc8cb6350eb0fda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 40V, Positive-QTOFsplash10-0006-9000000000-304c3e894ca821af49f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 10V, Negative-QTOFsplash10-0a4i-9000000000-707af95448d7eaf15f9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 20V, Negative-QTOFsplash10-0a4i-9000000000-707af95448d7eaf15f9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 40V, Negative-QTOFsplash10-0a4i-9000000000-b494553b2572eacd8d302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 10V, Positive-QTOFsplash10-0a4i-9000000000-2aeeb231544bed908c5f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 20V, Positive-QTOFsplash10-0a4i-9000000000-ff52e67c20c817333ab22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 40V, Positive-QTOFsplash10-052o-9000000000-009f96487d7bb6f55e8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 10V, Negative-QTOFsplash10-0a4i-9000000000-608e2188320e6d645b402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 20V, Negative-QTOFsplash10-0a4i-9000000000-608e2188320e6d645b402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylene 40V, Negative-QTOFsplash10-0a4i-9000000000-608e2188320e6d645b402021-10-12Wishart LabView Spectrum
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsobutylene
METLIN IDNot Available
PubChem Compound8255
PDB IDNot Available
ChEBI ID43907
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 ]