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Showing metabocard for Di-tert-butyl ether (HMDB0251117)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:25:18 UTC
Update Date2021-09-26 23:02:57 UTC
HMDB IDHMDB0251117
Secondary Accession NumbersNone
Metabolite Identification
Common NameDi-tert-butyl ether
DescriptionDi-tert-butyl ether 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 a significant number of articles have been published on Di-tert-butyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Di-tert-butyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Di-tert-butyl ether 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 HMDB0251117 (Di-tert-butyl ether)

  Mrv1652309112110252D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0251117 (Di-tert-butyl ether)

HMDB0251117
     RDKit          3D
Di-tert-butyl ether
 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.3172   -1.4162   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.0078   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.0191    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.7677   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    0.6607   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.2953   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.1982    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -0.9793   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    1.3974   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.6382   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -2.1390    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.5903   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    0.1602    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.0587    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.7515    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.4767   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.0775   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.3376   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.0198    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.6536    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.1638    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.0467   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.9082   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.8842   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    2.2340    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.8023   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.0227   -0.8178 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0251117 (Di-tert-butyl ether)

  Mrv1652309112110252D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251117

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3

> <INCHI_KEY>
AQEFLFZSWDEAIP-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.438478363951063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tert-butoxy)-2-methylpropane

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.2324687303333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198158500872782

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.62370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-tert-butyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251117 (Di-tert-butyl ether)

HMDB0251117
     RDKit          3D
Di-tert-butyl ether
 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.3172   -1.4162   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.0078   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.0191    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.7677   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    0.6607   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.2953   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.1982    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -0.9793   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    1.3974   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.6382   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -2.1390    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.5903   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    0.1602    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.0587    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.7515    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.4767   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.0775   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.3376   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.0198    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.6536    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.1638    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.0467   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.9082   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.8842   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    2.2340    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.8023   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.0227   -0.8178 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0251117 (Di-tert-butyl ether)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.127  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564  -0.976   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0251117 (Di-tert-butyl ether)

COMPND    HMDB0251117
HETATM    1  C1  UNL     1      -1.317  -1.416  -0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.196   0.008  -0.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.510  -0.019   1.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.375   0.768  -0.738  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.088   0.661  -0.441  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.147   0.295  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.481   0.198   1.347  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.660  -0.979  -0.771  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.081   1.397  -0.670  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.406  -1.638  -0.638  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.934  -2.139   0.195  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.903  -1.590  -1.575  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.611   0.160   1.584  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.353  -1.059   1.810  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.986   0.752   1.959  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.815   1.477  -0.017  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.168   0.077  -1.056  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.049   1.338  -1.614  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.591  -0.020   1.385  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.008  -0.654   1.854  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.374   1.164   1.880  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.420  -1.047  -1.831  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.787  -0.908  -0.713  1.00  0.00           H  
HETATM   24  H15 UNL     1       1.418  -1.884  -0.178  1.00  0.00           H  
HETATM   25  H16 UNL     1       2.015   2.234   0.067  1.00  0.00           H  
HETATM   26  H17 UNL     1       1.635   1.802  -1.615  1.00  0.00           H  
HETATM   27  H18 UNL     1       3.093   1.023  -0.818  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    5
CONECT    3   13   14   15
CONECT    4   16   17   18
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   25   26   27
END
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SMILES for HMDB0251117 (Di-tert-butyl ether)

CC(C)(C)OC(C)(C)C
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INCHI for HMDB0251117 (Di-tert-butyl ether)

InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H18O
Average Molecular Weight130.231
Monoisotopic Molecular Weight130.1357652
IUPAC Name2-(tert-butoxy)-2-methylpropane
Traditional Namedi-tert-butyl ether
CAS Registry NumberNot Available
SMILES
CC(C)(C)OC(C)(C)C
InChI Identifier
InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3
InChI KeyAQEFLFZSWDEAIP-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 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 ID21138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDi-tert-butyl ether
METLIN IDNot Available
PubChem Compound22541
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 ]