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Showing metabocard for 2-Methoxy-2-methylbutane (HMDB0258837)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:37:02 UTC
Update Date2022-11-23 21:39:02 UTC
HMDB IDHMDB0258837
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxy-2-methylbutane
Description2-methoxy-2-methylbutane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 2-methoxy-2-methylbutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxy-2-methylbutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxy-2-methylbutane 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 HMDB0258837 (2-Methoxy-2-methylbutane)


  Mrv1533004261515242D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0258837 (2-Methoxy-2-methylbutane)

HMDB0258837
     RDKit          3D
Tert-Amyl methyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0055    0.0458    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.6108   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.2426   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    1.5196   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.6282    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.3810   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.5872   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.1536    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.2854    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -0.3234    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.5825    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.8712   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    1.4973   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.6785   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    2.4066   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    1.5134    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.9304    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.1778    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.9783   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.3909   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -1.4278    0.4257 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0258837 (2-Methoxy-2-methylbutane)


  Mrv1533004261515242D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258837

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3

> <INCHI_KEY>
HVZJRWJGKQPSFL-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.177

> <EXACT_MASS>
102.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.784941893324447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-2-methylbutane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7010314776666666

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1404054018202325

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.342100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-amyl methyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258837 (2-Methoxy-2-methylbutane)

HMDB0258837
     RDKit          3D
Tert-Amyl methyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0055    0.0458    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.6108   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.2426   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    1.5196   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.6282    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.3810   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.5872   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.1536    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.2854    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -0.3234    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.5825    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.8712   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    1.4973   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.6785   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    2.4066   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    1.5134    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.9304    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.1778    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.9783   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.3909   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -1.4278    0.4257 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0258837 (2-Methoxy-2-methylbutane)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -2.667   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       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0258837 (2-Methoxy-2-methylbutane)

COMPND    HMDB0258837
HETATM    1  C1  UNL     1       2.005   0.046   0.790  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.927  -0.611  -0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.277   0.243  -0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.158   1.520  -0.919  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.938   0.628   1.085  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.191  -0.381  -1.019  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.658  -1.587  -0.564  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.009   1.154   0.697  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.941  -0.285   1.838  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.983  -0.323   0.392  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.701  -1.582   0.473  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.319  -0.871  -1.037  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.236   1.497  -1.176  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.399   1.679  -1.864  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.035   2.407  -0.245  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.461   1.513   1.546  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.992   0.930   0.814  1.00  0.00           H  
HETATM   18  H11 UNL     1      -0.999  -0.178   1.814  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.397  -1.978  -1.322  1.00  0.00           H  
HETATM   20  H13 UNL     1      -0.875  -2.391  -0.530  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.128  -1.428   0.426  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    5    6
CONECT    4   13   14   15
CONECT    5   16   17   18
CONECT    6    7
CONECT    7   19   20   21
END
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SMILES for HMDB0258837 (2-Methoxy-2-methylbutane)

CCC(C)(C)OC
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INCHI for HMDB0258837 (2-Methoxy-2-methylbutane)

InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methoxy-2-methylbutaneMeSH
Tertiary-amyl methyl etherMeSH
TAME etherMeSH
Tert-pentyl methyl etherMeSH
Methyl tert-amyl etherMeSH
Chemical FormulaC6H14O
Average Molecular Weight102.177
Monoisotopic Molecular Weight102.104465071
IUPAC Name2-methoxy-2-methylbutane
Traditional Nametert-amyl methyl ether
CAS Registry NumberNot Available
SMILES
CCC(C)(C)OC
InChI Identifier
InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
InChI KeyHVZJRWJGKQPSFL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • 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
logP1.93ALOGPS
logP1.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability12.78 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]+127.85230932474
DeepCCS[M-H]-125.07530932474
DeepCCS[M-2H]-161.42230932474
DeepCCS[M+Na]+136.24730932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tert-Amyl methyl etherCCC(C)(C)OC752.5Standard polar33892256
Tert-Amyl methyl etherCCC(C)(C)OC646.9Standard non polar33892256
Tert-Amyl methyl etherCCC(C)(C)OC657.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-2-methylbutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-a5b9c70d792927ff88192021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-2-methylbutane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 10V, Positive-QTOFsplash10-0uk9-5900000000-757db292d77702f8fb752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 20V, Positive-QTOFsplash10-0uk9-9600000000-29a66a0c3dbbe2e112b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 40V, Positive-QTOFsplash10-0ab9-9000000000-b7f5cee8fc220a2b1be82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 10V, Negative-QTOFsplash10-0udi-0900000000-adac7a7335cdb4e8cb382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 20V, Negative-QTOFsplash10-0udi-4900000000-086805e4c138bda134242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-2-methylbutane 40V, Negative-QTOFsplash10-05tr-9000000000-229fffc04da9434064d42016-08-03Wishart 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 ID55188
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 ]