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Showing metabocard for Triethylphosphine (HMDB0259197)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:41:00 UTC
Update Date2021-09-26 23:16:36 UTC
HMDB IDHMDB0259197
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriethylphosphine
Descriptiontriethylphosphine, also known as PET3, belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl). Based on a literature review very few articles have been published on triethylphosphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triethylphosphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triethylphosphine 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 HMDB0259197 (Triethylphosphine)


  Mrv0541 05031421422D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    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
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0259197 (Triethylphosphine)

HMDB0259197
     RDKit          3D
Triethylphosphine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.6917   -0.1390    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.0145   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.0899    0.1795 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.6168   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.4805    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.3815   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -2.6128    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.1105    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    0.6443    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.0984    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.9542   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.8061   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    2.2468   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    1.3741   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    2.9235    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    3.3570    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.9595    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.1060   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -1.5170   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.1897   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -3.2519    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.4483    1.4683 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
  4  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
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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3D SDF for HMDB0259197 (Triethylphosphine)


  Mrv0541 05031421422D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    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
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259197

> <DATABASE_NAME>
hmdb

> <SMILES>
CCP(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3

> <INCHI_KEY>
RXJKFRMDXUJTEX-UHFFFAOYSA-N

> <FORMULA>
C6H15P

> <MOLECULAR_WEIGHT>
118.1571

> <EXACT_MASS>
118.091136992

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152625091602651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylphosphane

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
1.7648000000000001

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.968802101661574

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.050799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylphosphine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259197 (Triethylphosphine)

HMDB0259197
     RDKit          3D
Triethylphosphine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.6917   -0.1390    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.0145   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.0899    0.1795 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.6168   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.4805    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.3815   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -2.6128    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.1105    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    0.6443    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.0984    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.9542   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.8061   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    2.2468   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    1.3741   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    2.9235    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    3.3570    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.9595    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.1060   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -1.5170   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.1897   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -3.2519    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.4483    1.4683 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
  4  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
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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PDB for HMDB0259197 (Triethylphosphine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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
HETATM    7  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    3    7                                                       
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0259197 (Triethylphosphine)

COMPND    HMDB0259197
HETATM    1  C1  UNL     1       2.692  -0.139   0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.538   0.015  -0.694  1.00  0.00           C  
HETATM    3  P1  UNL     1      -0.099   0.090   0.179  1.00  0.00           P  
HETATM    4  C3  UNL     1      -0.988   1.617  -0.401  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.443   2.481   0.739  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.117  -1.382  -0.357  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.793  -2.613   0.414  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.226  -1.111   0.064  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.489   0.644   0.079  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.444  -0.098   1.303  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.728   0.954  -1.293  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.557  -0.806  -1.421  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.331   2.247  -1.065  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.873   1.374  -1.030  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.448   2.923   0.504  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.752   3.357   0.852  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.470   1.960   1.710  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.187  -1.106  -0.172  1.00  0.00           H  
HETATM   19  H12 UNL     1      -0.921  -1.517  -1.436  1.00  0.00           H  
HETATM   20  H13 UNL     1       0.003  -3.190  -0.105  1.00  0.00           H  
HETATM   21  H14 UNL     1      -1.725  -3.252   0.421  1.00  0.00           H  
HETATM   22  H15 UNL     1      -0.528  -2.448   1.468  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    6
CONECT    4    5   13   14
CONECT    5   15   16   17
CONECT    6    7   18   19
CONECT    7   20   21   22
END
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SMILES for HMDB0259197 (Triethylphosphine)

CCP(CC)CC
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INCHI for HMDB0259197 (Triethylphosphine)

InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PEt3ChEBI
Triethyl phosphineChEBI
TRIETHYLPHOSPHANEChEBI
Chemical FormulaC6H15P
Average Molecular Weight118.1571
Monoisotopic Molecular Weight118.091136992
IUPAC Nametriethylphosphane
Traditional Nametriethylphosphine
CAS Registry NumberNot Available
SMILES
CCP(CC)CC
InChI Identifier
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyRXJKFRMDXUJTEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphines and derivatives
Sub ClassNot Available
Direct ParentOrganic phosphines and derivatives
Alternative Parents
Substituents
  • Phosphine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.63ALOGPS
logP1.76ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.05 m³·mol⁻¹ChemAxon
Polarizability14.15 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]+128.28730932474
DeepCCS[M-H]-126.29130932474
DeepCCS[M-2H]-161.91530932474
DeepCCS[M+Na]+136.55830932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+125.832859911
AllCCS[M+Na]+126.932859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-143.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriethylphosphineCCP(CC)CC760.1Standard polar33892256
TriethylphosphineCCP(CC)CC675.8Standard non polar33892256
TriethylphosphineCCP(CC)CC811.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triethylphosphine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00p0-9100000000-62e0438de8000419e8432021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethylphosphine 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 ID25463
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriethylphosphine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39971
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1367251
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 ]