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Showing metabocard for Tetrahydropyran (HMDB0258904)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:44:18 UTC
Update Date2022-11-23 22:29:19 UTC
HMDB IDHMDB0258904
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrahydropyran
DescriptionTetrahydropyran, also known as oxacyclohexane or THP, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Tetrahydropyran. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrahydropyran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrahydropyran 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 HMDB0258904 (Tetrahydropyran)


  Mrv0541 02231216112D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258904 (Tetrahydropyran)

HMDB0258904
     RDKit          3D
TETRAHYDROPYRAN
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2451   -1.0290   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.7343   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.7150    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.5437    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.0680    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -0.1405   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -2.0932   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.9716   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.3358    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.1626   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.8051    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    1.0889   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.9176    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.8879    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.7068    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.1476   -1.1057 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
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0258904 (Tetrahydropyran)


  Mrv0541 02231216112D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258904

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

> <INCHI_KEY>
DHXVGJBLRPWPCS-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.019821750465546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxane

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9749155666666662

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647575580587

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
25.1545

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydropyran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258904 (Tetrahydropyran)

HMDB0258904
     RDKit          3D
TETRAHYDROPYRAN
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2451   -1.0290   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.7343   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.7150    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.5437    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.0680    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -0.1405   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -2.0932   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.9716   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.3358    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.1626   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.8051    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    1.0889   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.9176    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.8879    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.7068    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.1476   -1.1057 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
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0258904 (Tetrahydropyran)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0258904 (Tetrahydropyran)

COMPND    HMDB0258904
HETATM    1  C1  UNL     1       0.245  -1.029  -0.655  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.074  -0.734  -0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.356   0.715   0.181  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.313   1.544   0.325  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.921   1.068   0.552  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.345  -0.140  -0.194  1.00  0.00           C  
HETATM    7  H1  UNL     1       0.502  -2.093  -0.387  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.102  -0.972  -1.767  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.204  -1.336   0.947  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.866  -1.163  -0.684  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.060   0.805   1.061  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.981   1.089  -0.686  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.064   0.918   1.657  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.660   1.888   0.299  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.068  -0.707   0.456  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.946   0.148  -1.106  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6   15   16
END
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SMILES for HMDB0258904 (Tetrahydropyran)

C1CCOCC1
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INCHI for HMDB0258904 (Tetrahydropyran)

InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2H-TetrahydropyranChEBI
OxacyclohexaneChEBI
Pentamethylene oxideChEBI
Tetrahydro-2H-pyranChEBI
THPChEBI
TetrahydropyranChEBI
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Nameoxane
Traditional Nametetrahydropyran
CAS Registry NumberNot Available
SMILES
C1CCOCC1
InChI Identifier
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
InChI KeyDHXVGJBLRPWPCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
PropertyValueSource
logP1.16ALOGPS
logP0.97ChemAxon
logS-0.35ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.15 m³·mol⁻¹ChemAxon
Polarizability10.02 ųChemAxon
Number of Rings1ChemAxon
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]+126.08930932474
DeepCCS[M-H]-123.96330932474
DeepCCS[M-2H]-159.87430932474
DeepCCS[M+Na]+134.42930932474
AllCCS[M+H]+115.932859911
AllCCS[M+H-H2O]+110.732859911
AllCCS[M+NH4]+120.932859911
AllCCS[M+Na]+122.332859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TETRAHYDROPYRANC1CCOCC1935.0Standard polar33892256
TETRAHYDROPYRANC1CCOCC1690.6Standard non polar33892256
TETRAHYDROPYRANC1CCOCC1688.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tetrahydropyran EI-B (Non-derivatized)splash10-054y-9000000000-ee80206a469b752e3bd22017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydropyran GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-b83e834a9a192f4accab2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydropyran 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 - Tetrahydropyran 10V, Positive-QTOFsplash10-000i-9000000000-8af3c4b9bdc97a408a102017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydropyran 20V, Positive-QTOFsplash10-000i-9000000000-f98b1d4a1426ee71b7d12017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydropyran 40V, Positive-QTOFsplash10-0a4l-9000000000-a84a6ab0fbb1b4a0813c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydropyran 10V, Negative-QTOFsplash10-000i-9000000000-c9dab2cdd9939d10fbbc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydropyran 20V, Negative-QTOFsplash10-000i-9000000000-19d150af95c30de1c86e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydropyran 40V, Negative-QTOFsplash10-0pbc-9000000000-a0290f746bdbf0038f552017-07-26Wishart 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 IDDB02412
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00010325
Chemspider ID8554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetrahydropyran
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46941
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1287681
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 ]