Hmdb loader

Showing metabocard for Tert-Butyl carbamate (HMDB0258841)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:37:21 UTC
Update Date2021-09-26 23:16:02 UTC
HMDB IDHMDB0258841
Secondary Accession NumbersNone
Metabolite Identification
Common NameTert-Butyl carbamate
Description(tert-butoxy)carboximidic acid belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review very few articles have been published on (tert-butoxy)carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butyl carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-Butyl carbamate 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 HMDB0258841 (Tert-Butyl carbamate)


  Mrv1652309112122372D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258841 (Tert-Butyl carbamate)

HMDB0258841
     RDKit          3D
Tert-Butyl carbamate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1772   -1.0441   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.1272    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.3422    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    1.3484   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.0999    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.3844   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.6104   -0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -0.4303   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.0129   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0049   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.0145   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.7095    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    1.1233    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -0.6143    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.2139   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.1773   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    1.5834   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.2336   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -0.1760    0.6823 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

3D SDF for HMDB0258841 (Tert-Butyl carbamate)


  Mrv1652309112122372D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258841

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)

> <INCHI_KEY>
LFKDJXLFVYVEFG-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.148

> <EXACT_MASS>
117.078978598

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.327753712339332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl carbamate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.6429624556666667

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.756226629696766

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
29.895100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258841 (Tert-Butyl carbamate)

HMDB0258841
     RDKit          3D
Tert-Butyl carbamate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1772   -1.0441   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.1272    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.3422    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    1.3484   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.0999    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.3844   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.6104   -0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -0.4303   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.0129   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0049   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.0145   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.7095    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    1.1233    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -0.6143    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.2139   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.1773   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    1.5834   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.2336   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -0.1760    0.6823 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

PDB for HMDB0258841 (Tert-Butyl carbamate)

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       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.437   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       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0258841 (Tert-Butyl carbamate)

COMPND    HMDB0258841
HETATM    1  C1  UNL     1      -1.177  -1.044  -0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.499   0.127   0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.211   0.342   1.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.756   1.348  -0.638  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.843  -0.100   0.484  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.800  -0.384  -0.481  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.166  -0.610  -0.149  1.00  0.00           N  
HETATM    8  O2  UNL     1       1.386  -0.430  -1.668  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.801  -2.013  -0.101  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.060  -1.005  -1.564  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.286  -1.015  -0.281  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.479   0.709   2.289  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.989   1.123   1.459  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.611  -0.614   1.944  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.207   2.214  -0.258  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.630   1.177  -1.720  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.849   1.583  -0.505  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.737  -1.234  -0.755  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.623  -0.176   0.682  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    5
CONECT    3   12   13   14
CONECT    4   15   16   17
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19
END
Download

SMILES for HMDB0258841 (Tert-Butyl carbamate)

CC(C)(C)OC(N)=O
Download

INCHI for HMDB0258841 (Tert-Butyl carbamate)

InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(Tert-butoxy)carboximidateGenerator
Tert-butyl carbamic acidGenerator
Chemical FormulaC5H11NO2
Average Molecular Weight117.148
Monoisotopic Molecular Weight117.078978598
IUPAC Nametert-butyl carbamate
Traditional Nametert-butyl carbamate
CAS Registry NumberNot Available
SMILES
CC(C)(C)OC(N)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
InChI KeyLFKDJXLFVYVEFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCarbamate esters
Alternative Parents
Substituents
  • Carbamic acid ester
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
logP0.88ALOGPS
logP0.64ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)15.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.9 m³·mol⁻¹ChemAxon
Polarizability12.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.06730932474
DeepCCS[M-H]-129.09330932474
DeepCCS[M-2H]-164.84930932474
DeepCCS[M+Na]+139.4730932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+132.232859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tert-Butyl carbamateCC(C)(C)OC(N)=O1674.0Standard polar33892256
Tert-Butyl carbamateCC(C)(C)OC(N)=O880.7Standard non polar33892256
Tert-Butyl carbamateCC(C)(C)OC(N)=O932.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tert-Butyl carbamate,1TMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C1067.4Semi standard non polar33892256
Tert-Butyl carbamate,1TMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C1104.6Standard non polar33892256
Tert-Butyl carbamate,1TMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C1261.4Standard polar33892256
Tert-Butyl carbamate,2TMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1163.8Semi standard non polar33892256
Tert-Butyl carbamate,2TMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1184.7Standard non polar33892256
Tert-Butyl carbamate,2TMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1180.5Standard polar33892256
Tert-Butyl carbamate,1TBDMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C(C)(C)C1281.4Semi standard non polar33892256
Tert-Butyl carbamate,1TBDMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C(C)(C)C1265.7Standard non polar33892256
Tert-Butyl carbamate,1TBDMS,isomer #1CC(C)(C)OC(=O)N[Si](C)(C)C(C)(C)C1419.5Standard polar33892256
Tert-Butyl carbamate,2TBDMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1594.6Semi standard non polar33892256
Tert-Butyl carbamate,2TBDMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1581.4Standard non polar33892256
Tert-Butyl carbamate,2TBDMS,isomer #1CC(C)(C)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1453.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tert-Butyl carbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-53f8ed2dd0cd25b2492e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tert-Butyl carbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70313
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 ]