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Showing metabocard for Isobutane (HMDB0253605)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:24:08 UTC
Update Date2021-09-26 23:06:55 UTC
HMDB IDHMDB0253605
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutane
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutane 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 HMDB0253605 (Isobutane)


  Mrv1652307232020152D          

  4  3  0  0  0  0            999 V2000
    1.2375    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
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0253605 (Isobutane)

HMDB0253605
     RDKit          3D
Isobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.7195    1.1982    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.0035   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.0028    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -1.2304   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.0546    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.1361   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    1.2284   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.0796   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.9126    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.2450    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.8431   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.9565   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -1.9871   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.6922    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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3D SDF for HMDB0253605 (Isobutane)


  Mrv1652307232020152D          

  4  3  0  0  0  0            999 V2000
    1.2375    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
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253605

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

> <INCHI_KEY>
NNPPMTNAJDCUHE-UHFFFAOYSA-N

> <FORMULA>
C4H10

> <MOLECULAR_WEIGHT>
58.1222

> <EXACT_MASS>
58.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.184882226986755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.084450994

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253605 (Isobutane)

HMDB0253605
     RDKit          3D
Isobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.7195    1.1982    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.0035   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.0028    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -1.2304   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    1.0546    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.1361   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    1.2284   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.0796   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.9126    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.2450    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.8431   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.9565   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -1.9871   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.6922    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0253605 (Isobutane)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   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    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0253605 (Isobutane)

COMPND    HMDB0253605
HETATM    1  C1  UNL     1      -0.720   1.198   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.096  -0.004  -0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.423  -0.003   0.371  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.716  -1.230  -0.112  1.00  0.00           C  
HETATM    5  H1  UNL     1      -1.114   1.055   1.067  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.133   2.136  -0.066  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.588   1.228  -0.677  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.319   0.080  -1.433  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.991  -0.913   0.140  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.371   0.245   1.440  1.00  0.00           H  
HETATM   11  H7  UNL     1       2.008   0.843  -0.102  1.00  0.00           H  
HETATM   12  H8  UNL     1      -1.796  -0.956  -0.223  1.00  0.00           H  
HETATM   13  H9  UNL     1      -0.532  -1.987  -0.916  1.00  0.00           H  
HETATM   14  H10 UNL     1      -0.609  -1.692   0.875  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12   13   14
END
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SMILES for HMDB0253605 (Isobutane)

CC(C)C
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INCHI for HMDB0253605 (Isobutane)

InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(CH3)2ch-CH3ChEBI
e943bChEBI
R-600aChEBI
Chemical FormulaC4H10
Average Molecular Weight58.1222
Monoisotopic Molecular Weight58.07825032
IUPAC Name2-methylpropane
Traditional Nameisobutane
CAS Registry NumberNot Available
SMILES
CC(C)C
InChI Identifier
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
InChI KeyNNPPMTNAJDCUHE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.16ALOGPS
logP2.08ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.15 m³·mol⁻¹ChemAxon
Polarizability8.18 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]+122.98830932474
DeepCCS[M-H]-121.09330932474
DeepCCS[M-2H]-156.62330932474
DeepCCS[M+Na]+131.16230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsobutaneCC(C)C444.9Standard polar33892256
IsobutaneCC(C)C361.3Standard non polar33892256
IsobutaneCC(C)C345.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutane EI-B (Non-derivatized)splash10-0006-9000000000-17d6216bbb70ae5eb57d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-d99bc40cc494986579fc2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-ac6c25bdfcc90fb4d9db2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 10V, Positive-QTOFsplash10-0a4i-9000000000-6e1768199b3d6e9b72ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 20V, Positive-QTOFsplash10-0a4i-9000000000-ef71f0c8aa6b20fab7602016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 40V, Positive-QTOFsplash10-0a4i-9000000000-597dbd5fde81ed2bec9c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 10V, Negative-QTOFsplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 20V, Negative-QTOFsplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 40V, Negative-QTOFsplash10-0a4i-9000000000-59b73545acb6e9ca78ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 10V, Positive-QTOFsplash10-0a4i-9000000000-97b9908eb91207de7a012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 20V, Positive-QTOFsplash10-0a4i-9000000000-dc4c479d0ba8c3daff8b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 40V, Positive-QTOFsplash10-0006-9000000000-15ac2874de3530326e982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 10V, Negative-QTOFsplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 20V, Negative-QTOFsplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutane 40V, Negative-QTOFsplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12Wishart 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 IDDBMET01512
Phenol Explorer Compound IDNot Available
FooDB IDFDB000755
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsobutane
METLIN IDNot Available
PubChem Compound6360
PDB IDNot Available
ChEBI ID30363
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 ]