Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:41:33 UTC
Update Date2021-09-26 23:06:26 UTC
HMDB IDHMDB0253305
Secondary Accession NumbersNone
Metabolite Identification
Common NameHymenoxon
DescriptionHSDB 3494 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. HSDB 3494 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hymenoxon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hymenoxon 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
SynonymsNot Available
Chemical FormulaC15H22O5
Average Molecular Weight282.336
Monoisotopic Molecular Weight282.146723808
IUPAC Name12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0³,⁷]tetradecan-5-one
Traditional Namehymenovin
CAS Registry NumberNot Available
SMILES
CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12
InChI Identifier
InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3
InChI KeyPYINVOHSOZSEPB-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
  • Gamma butyrolactone
  • Oxane
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.77ALOGPS
logP1.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.59 m³·mol⁻¹ChemAxon
Polarizability29.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-195.42130932474
DeepCCS[M+Na]+170.98730932474
AllCCS[M+H]+166.532859911
AllCCS[M+H-H2O]+163.032859911
AllCCS[M+NH4]+169.732859911
AllCCS[M+Na]+170.632859911
AllCCS[M-H]-170.332859911
AllCCS[M+Na-2H]-170.332859911
AllCCS[M+HCOO]-170.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HymenoxonCC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC123167.5Standard polar33892256
HymenoxonCC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC122046.0Standard non polar33892256
HymenoxonCC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC122463.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1490000000-b95ed8582e83d51c59ab2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 10V, Positive-QTOFsplash10-001i-0090000000-96f2b9e8cdc29ed205392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 20V, Positive-QTOFsplash10-00m0-0190000000-938578e8123d335ed0032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 40V, Positive-QTOFsplash10-05n3-1590000000-b7488ac419f0ac2c2a0a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 10V, Negative-QTOFsplash10-001i-0090000000-9958ef32e08e3fa3cb992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 20V, Negative-QTOFsplash10-001i-0090000000-18e8a741b74c387932522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hymenoxon 40V, Negative-QTOFsplash10-0mmi-5190000000-f07314dcb0b3802281ab2021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107943
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 ]