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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:13:12 UTC
Update Date2021-09-26 23:07:50 UTC
HMDB IDHMDB0254074
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
DescriptionBased on a literature review very few articles have been published on 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(e)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic 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
4-[(e)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoateGenerator
Chemical FormulaC28H36O5S
Average Molecular Weight484.65
Monoisotopic Molecular Weight484.228345433
IUPAC Name4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid
Traditional Name4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O
InChI Identifier
InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)
InChI KeyJEIWQRITHXYGIF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP5.46ALOGPS
logP6.83ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity138.05 m³·mol⁻¹ChemAxon
Polarizability55.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+222.4230932474
DeepCCS[M-H]-220.02430932474
DeepCCS[M-2H]-252.90730932474
DeepCCS[M+Na]+228.9830932474
AllCCS[M+H]+217.032859911
AllCCS[M+H-H2O]+215.032859911
AllCCS[M+NH4]+218.732859911
AllCCS[M+Na]+219.232859911
AllCCS[M-H]-215.632859911
AllCCS[M+Na-2H]-217.432859911
AllCCS[M+HCOO]-219.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acidCCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O5902.8Standard polar33892256
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acidCCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O4011.6Standard non polar33892256
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acidCCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O4434.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap3-8006900000-c30f3b69c8d983426c4d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart 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 ID72387872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119603
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 ]