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Showing metabocard for 2,3-Dimethylbutane (HMDB0245401)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:28:28 UTC
Update Date2021-09-26 22:53:51 UTC
HMDB IDHMDB0245401
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dimethylbutane
Description2,3-Dimethylbutane, also known as 23DMB or biisopropyl, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on 2,3-Dimethylbutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dimethylbutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dimethylbutane 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245401 (2,3-Dimethylbutane)


  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245401 (2,3-Dimethylbutane)

HMDB0245401
     RDKit          3D
2,3-Dimethylbutane
 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1292   -0.2465    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.3723   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.3331   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.3688   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    1.1686    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -0.9824   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.4252    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.2822    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2740    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.4258   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.3786   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.3764   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.1557   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.9077   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.2464    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.7771    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.1117    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.1927   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -1.8212   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.0723    0.2886 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
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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3D SDF for HMDB0245401 (2,3-Dimethylbutane)


  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

> <FORMULA>
C6H14

> <MOLECULAR_WEIGHT>
86.1754

> <EXACT_MASS>
86.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926249639388548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylbutane

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.8160387553333335

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.303399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylbutane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245401 (2,3-Dimethylbutane)

HMDB0245401
     RDKit          3D
2,3-Dimethylbutane
 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1292   -0.2465    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.3723   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.3331   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.3688   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    1.1686    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -0.9824   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.4252    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.2822    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2740    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.4258   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.3786   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.3764   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.1557   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.9077   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.2464    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.7771    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.1117    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.1927   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -1.8212   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.0723    0.2886 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
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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PDB for HMDB0245401 (2,3-Dimethylbutane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  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    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0245401 (2,3-Dimethylbutane)

COMPND    HMDB0245401
HETATM    1  C1  UNL     1       1.129  -0.246   1.169  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.786   0.372  -0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.547  -0.333  -1.224  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.703   0.369  -0.338  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.376   1.169   0.759  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.314  -0.982  -0.428  1.00  0.00           C  
HETATM    7  H1  UNL     1       0.787   0.425   1.982  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.248  -0.282   1.271  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.713  -1.274   1.265  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.129   1.426  -0.125  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.066  -0.379  -2.220  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.785  -1.376  -0.868  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.540   0.156  -1.341  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.954   0.908  -1.297  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.125   2.246   0.638  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.210   0.777   1.757  1.00  0.00           H  
HETATM   17  H11 UNL     1      -2.484   1.112   0.551  1.00  0.00           H  
HETATM   18  H12 UNL     1      -1.762  -1.193  -1.441  1.00  0.00           H  
HETATM   19  H13 UNL     1      -0.630  -1.821  -0.219  1.00  0.00           H  
HETATM   20  H14 UNL     1      -2.172  -1.072   0.289  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18   19   20
END
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SMILES for HMDB0245401 (2,3-Dimethylbutane)

CC(C)C(C)C
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INCHI for HMDB0245401 (2,3-Dimethylbutane)

InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,2,2-TetramethylethaneChEBI
23DMBChEBI
BiisopropylChEBI
DiisopropylChEBI
Chemical FormulaC6H14
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
IUPAC Name2,3-dimethylbutane
Traditional Name2,3-dimethylbutane
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C
InChI Identifier
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
InChI KeyZFFMLCVRJBZUDZ-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 DescriptorsNot Available
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
logP2.84ALOGPS
logP2.82ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.3 m³·mol⁻¹ChemAxon
Polarizability11.93 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]+125.22230932474
DeepCCS[M-H]-123.15430932474
DeepCCS[M-2H]-158.83830932474
DeepCCS[M+Na]+133.55330932474
AllCCS[M+H]+122.032859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+126.032859911
AllCCS[M+Na]+127.232859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-140.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-DimethylbutaneCC(C)C(C)C570.3Standard polar33892256
2,3-DimethylbutaneCC(C)C(C)C571.7Standard non polar33892256
2,3-DimethylbutaneCC(C)C(C)C569.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dimethylbutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-58486198412c95c731cd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dimethylbutane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6b25ca8220372c61d4812014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 10V, Negative-QTOFsplash10-000i-9000000000-e11dbf08fbcd9e42fbdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 20V, Negative-QTOFsplash10-000i-9000000000-e11dbf08fbcd9e42fbdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 40V, Negative-QTOFsplash10-000i-9000000000-e5907960c7db3c2c285e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 10V, Negative-QTOFsplash10-000i-9000000000-2dd044301debb5ba5b0e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 20V, Negative-QTOFsplash10-000i-9000000000-a6a07d934d6d5ea59da82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 40V, Negative-QTOFsplash10-000i-9000000000-923ad8786d1d8cce5cac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 10V, Positive-QTOFsplash10-000i-9000000000-f805f2615e9ff2431a6f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 20V, Positive-QTOFsplash10-000i-9000000000-a140c6c0bab8e56126062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 40V, Positive-QTOFsplash10-000i-9000000000-034231edfb8bc90830b72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 10V, Positive-QTOFsplash10-000l-9000000000-0dc0cdafa45af6c0ba582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 20V, Positive-QTOFsplash10-00kr-9000000000-c083355edc40c6efdcc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dimethylbutane 40V, Positive-QTOFsplash10-0006-9000000000-efed8ae6ab12612314192021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID6340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,3-Dimethylbutane
METLIN IDNot Available
PubChem Compound6589
PDB IDNot Available
ChEBI ID141560
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 ]