Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:11:49 UTC
Update Date2021-09-26 23:06:48 UTC
HMDB IDHMDB0253527
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodofiltic Acid
Description15-(4-iodophenyl)-3-methylpentadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 15-(4-iodophenyl)-3-methylpentadecanoic acid is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodofiltic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodofiltic Acid 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
15-(4-Iodophenyl)-3-methylpentadecanoateGenerator
Chemical FormulaC22H35IO2
Average Molecular Weight458.424
Monoisotopic Molecular Weight458.16818
IUPAC Name15-(4-iodophenyl)-3-methylpentadecanoic acid
Traditional Name15-(4-iodophenyl)-3-methylpentadecanoic acid
CAS Registry NumberNot Available
SMILES
CC(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O
InChI Identifier
InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)
InChI KeyNPCIWINHUDIWAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Iodobenzene
  • Halogenated fatty acid
  • Halobenzene
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organohalogen compound
  • Organoiodide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP7.3ALOGPS
logP8.61ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity115.09 m³·mol⁻¹ChemAxon
Polarizability48.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+202.22830932474
DeepCCS[M-H]-199.8730932474
DeepCCS[M-2H]-232.85630932474
DeepCCS[M+Na]+208.54530932474
AllCCS[M+H]+204.632859911
AllCCS[M+H-H2O]+202.732859911
AllCCS[M+NH4]+206.432859911
AllCCS[M+Na]+206.932859911
AllCCS[M-H]-205.532859911
AllCCS[M+Na-2H]-208.132859911
AllCCS[M+HCOO]-211.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Iodofiltic AcidCC(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O3960.4Standard polar33892256
Iodofiltic AcidCC(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O2977.3Standard non polar33892256
Iodofiltic AcidCC(CCCCCCCCCCCCC1=CC=C(I)C=C1)CC(O)=O3068.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodofiltic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06dl-2595000000-cd99fd152167dc74c3392021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodofiltic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodofiltic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodofiltic Acid 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 - Iodofiltic Acid 10V, Positive-QTOFsplash10-0a4m-0206900000-4a9c425b73e35615c07e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodofiltic Acid 20V, Positive-QTOFsplash10-0229-2825900000-b7920e2550edd9050edc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodofiltic Acid 40V, Positive-QTOFsplash10-066s-9760100000-ad8a15c4eb4552eafb172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodofiltic Acid 10V, Negative-QTOFsplash10-0a4i-0000900000-f8a23b2f78b241d452182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodofiltic Acid 20V, Negative-QTOFsplash10-0bvi-4400900000-1a99333778e2beed6e942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodofiltic Acid 40V, Negative-QTOFsplash10-004i-6910500000-fe8b34ae277c79eb48c72021-10-12Wishart 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 Compound119352
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 ]