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Showing metabocard for Tert-butyl formate (HMDB0258843)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:37:30 UTC
Update Date2021-09-26 23:16:02 UTC
HMDB IDHMDB0258843
Secondary Accession NumbersNone
Metabolite Identification
Common NameTert-butyl formate
DescriptionTert-Butyloxycarbonyl Group belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Tert-Butyloxycarbonyl Group. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butyl formate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-butyl formate 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 HMDB0258843 (Tert-butyl formate)


  Mrv0541 02231216262D          

  7  6  0  0  0  0            999 V2000
    2.8875   -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
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
M  END
Download

3D MOL for HMDB0258843 (Tert-butyl formate)

HMDB0258843
     RDKit          3D
Tert-butyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.5684   -1.2753    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.1395   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.6761   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.9519    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0857   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.4193   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.8712    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.4609    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.4569   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.0417   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.1341   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.2625   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.4026   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.3300    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.4914    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    1.7390    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.4195   -0.5701 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0258843 (Tert-butyl formate)


  Mrv0541 02231216262D          

  7  6  0  0  0  0            999 V2000
    2.8875   -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
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258843

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

> <INCHI_KEY>
RUPAXCPQAAOIPB-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.930656057010788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl formate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9278092813333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832106996418385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.727900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyloxycarbonyl group

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258843 (Tert-butyl formate)

HMDB0258843
     RDKit          3D
Tert-butyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.5684   -1.2753    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.1395   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.6761   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.9519    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0857   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.4193   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.8712    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.4609    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.4569   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.0417   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.1341   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.2625   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.4026   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.3300    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.4914    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    1.7390    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.4195   -0.5701 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0258843 (Tert-butyl formate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    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 HMDB0258843 (Tert-butyl formate)

COMPND    HMDB0258843
HETATM    1  C1  UNL     1      -0.568  -1.275   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.108   0.140  -0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.046   0.676  -1.240  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.238   0.952   1.075  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.181   0.086  -0.712  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.288  -0.419  -0.073  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.140  -0.871   1.087  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.594  -1.461   1.244  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.614  -1.457  -0.209  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.091  -2.042  -0.317  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.602  -0.134  -1.734  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.450   1.263  -1.989  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.755   1.403  -0.761  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.285   0.330   1.997  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.212   1.491   1.032  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.523   1.739   1.189  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.249  -0.419  -0.570  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    5
CONECT    3   11   12   13
CONECT    4   14   15   16
CONECT    5    6
CONECT    6    7    7   17
END
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SMILES for HMDB0258843 (Tert-butyl formate)

CC(C)(C)OC=O
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INCHI for HMDB0258843 (Tert-butyl formate)

InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
t-Butyl formateMeSH
Tert-butyl formateMeSH
Tert-butyl formic acidGenerator
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Nametert-butyl formate
Traditional Nametert-butyloxycarbonyl group
CAS Registry NumberNot Available
SMILES
CC(C)(C)OC=O
InChI Identifier
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
InChI KeyRUPAXCPQAAOIPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP1.54ALOGPS
logP0.93ChemAxon
logS-0.61ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.73 m³·mol⁻¹ChemAxon
Polarizability10.93 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]+124.46530932474
DeepCCS[M-H]-122.33530932474
DeepCCS[M-2H]-158.32330932474
DeepCCS[M+Na]+132.88930932474
AllCCS[M+H]+123.932859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tert-butyl formateCC(C)(C)OC=O902.0Standard polar33892256
Tert-butyl formateCC(C)(C)OC=O645.4Standard non polar33892256
Tert-butyl formateCC(C)(C)OC=O655.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-ae77e2ba27c4ada394e82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butyl formate 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 - Tert-butyl formate 10V, Positive-QTOFsplash10-0f6t-9700000000-e03ac4157e69324c3aeb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butyl formate 20V, Positive-QTOFsplash10-0002-9000000000-4bfd24d6d66d7d5c04c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butyl formate 40V, Positive-QTOFsplash10-0a4m-9000000000-9c242e14171a6f7f44d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butyl formate 10V, Negative-QTOFsplash10-0udi-3900000000-e96cbc7948a2272bbcc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butyl formate 20V, Negative-QTOFsplash10-0udi-2900000000-0406a3adfb9923e340542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butyl formate 40V, Negative-QTOFsplash10-0006-9000000000-f1c015de88964fbc929c2016-08-03Wishart 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 IDDB02768
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID55151
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 ]