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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:56:17 UTC
Update Date2021-09-26 23:17:48 UTC
HMDB IDHMDB0259942
Secondary Accession NumbersNone
Metabolite Identification
Common NameXyloketal B
DescriptionXyloketal B belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review a significant number of articles have been published on Xyloketal B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xyloketal b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xyloketal B 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 FormulaC20H26O5
Average Molecular Weight346.423
Monoisotopic Molecular Weight346.178023937
IUPAC Name4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]icosa-1(13),2(10),11-trien-11-ol
Traditional Name4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]icosa-1(13),2(10),11-trien-11-ol
CAS Registry NumberNot Available
SMILES
CC1COC2(C)OC3=C(CC12)C(O)=CC1=C3CC2C(C)COC2(C)O1
InChI Identifier
InChI=1S/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
InChI KeyCCNANHBVUNZCKA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranochromenes
Alternative Parents
Substituents
  • Pyranochromene
  • Furopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ketal
  • Benzenoid
  • Pyran
  • Oxolane
  • Furan
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Xyloketal B GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-0069000000-5fc648d4834c8a84c1bd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xyloketal B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xyloketal B GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xyloketal B GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID10478899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21776387
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 ]