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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:06:51 UTC
Update Date2021-09-26 23:06:47 UTC
HMDB IDHMDB0253512
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodinated glycerol
Description[2-(1-iodoethyl)-1,3-dioxolan-4-yl]methanol belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on [2-(1-iodoethyl)-1,3-dioxolan-4-yl]methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodinated glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodinated glycerol 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
Synonyms
ValueSource
MucantilMeSH
OrganidinMeSH
Glycerol, iodinatedMeSH
Iodopropylidene glycerolMeSH
Chemical FormulaC6H11IO3
Average Molecular Weight258.055
Monoisotopic Molecular Weight257.97529
IUPAC Name[2-(1-iodoethyl)-1,3-dioxolan-4-yl]methanol
Traditional Name[2-(1-iodoethyl)-1,3-dioxolan-4-yl]methanol
CAS Registry NumberNot Available
SMILES
CC(I)C1OCC(CO)O1
InChI Identifier
InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3
InChI KeyLTINPJMVDKPJJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organoiodide
  • Organohalogen compound
  • Alkyl iodide
  • Alkyl halide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
PropertyValueSource
logP0.64ALOGPS
logP1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.96 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.47830932474
DeepCCS[M-H]-150.90730932474
DeepCCS[M-2H]-188.46130932474
DeepCCS[M+Na]+163.76330932474
AllCCS[M+H]+152.732859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+156.132859911
AllCCS[M+Na]+157.132859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Iodinated glycerolCC(I)C1OCC(CO)O12403.8Standard polar33892256
Iodinated glycerolCC(I)C1OCC(CO)O11322.9Standard non polar33892256
Iodinated glycerolCC(I)C1OCC(CO)O11374.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodinated glycerol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0umi-9520000000-1614a56e4dea0ff6b3f92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodinated glycerol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodinated glycerol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodinated glycerol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 10V, Positive-QTOFsplash10-052f-4090000000-0b96bed88df4ec354a642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 20V, Positive-QTOFsplash10-0a4i-9310000000-d1ca1da71272bf38c8ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 40V, Positive-QTOFsplash10-0aor-9500000000-a6b7f83548ec05463b4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 10V, Negative-QTOFsplash10-053r-4940000000-56a8546720b2f7b611672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 20V, Negative-QTOFsplash10-00b9-9750000000-0142ed4054367d9d27022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodinated glycerol 40V, Negative-QTOFsplash10-004i-2900000000-a5dec4c6f14672091af32021-10-12Wishart 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 ID20538
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 ]