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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 05:19:47 UTC
Update Date2023-02-21 17:30:50 UTC
HMDB IDHMDB0062349
Secondary Accession Numbers
  • HMDB62349
Metabolite Identification
Common Name3'-carboxy-alpha-chromanol
Description3'-carboxy-alpha-chromanol is classified as a member of the 1-benzopyrans. 1-benzopyrans are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 3'-carboxy-alpha-chromanol is considered to be soluble (in water) and relatively neutral
Structure
Data?1677000650
SynonymsNot Available
Chemical FormulaC9H10O2
Average Molecular Weight150.177
Monoisotopic Molecular Weight150.068079562
IUPAC Name3,4-dihydro-2H-1-benzopyran-4-ol
Traditional Name3,4-dihydro-2H-1-benzopyran-4-ol
CAS Registry NumberNot Available
SMILES
OC1CCOC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
InChI KeyMGSHXMOLUWTMGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • Benzenoid
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility29.3 g/lALOGPS
LogP1.45ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.45ALOGPS
logP1ChemAxon
logS-0.71ALOGPS
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.9 m³·mol⁻¹ChemAxon
Polarizability15.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.23931661259
DarkChem[M-H]-127.48631661259
DeepCCS[M-2H]-163.10530932474
DeepCCS[M+Na]+138.14130932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3'-carboxy-alpha-chromanolOC1CCOC2=CC=CC=C121662.5Standard polar33892256
3'-carboxy-alpha-chromanolOC1CCOC2=CC=CC=C121325.2Standard non polar33892256
3'-carboxy-alpha-chromanolOC1CCOC2=CC=CC=C121377.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3'-carboxy-alpha-chromanol,1TMS,isomer #1C[Si](C)(C)OC1CCOC2=CC=CC=C211463.9Semi standard non polar33892256
3'-carboxy-alpha-chromanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CCOC2=CC=CC=C211755.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3'-carboxy-alpha-chromanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-2900000000-967e852ada21241f99702017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-carboxy-alpha-chromanol GC-MS (1 TMS) - 70eV, Positivesplash10-00e9-9730000000-7978f5063dd5903cd9892017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-carboxy-alpha-chromanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-carboxy-alpha-chromanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 10V, Positive-QTOFsplash10-0f89-0900000000-54c4b6f7ced1bee6839b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 20V, Positive-QTOFsplash10-0ab9-0900000000-ae97a3ec9bc24b75508b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 40V, Positive-QTOFsplash10-0569-9300000000-35a8f3b4ead09a1c038f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 10V, Negative-QTOFsplash10-0002-0900000000-29613f5a0f07ba6053732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 20V, Negative-QTOFsplash10-0002-1900000000-2bd6102cbe1addd7c4e42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 40V, Negative-QTOFsplash10-004l-9100000000-8db6e283a7ba9b3e13f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 10V, Positive-QTOFsplash10-0ue9-0900000000-596dbf9a495ffb09de692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 20V, Positive-QTOFsplash10-0fai-5900000000-4eb19d478514dca9c5462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 40V, Positive-QTOFsplash10-0ar0-9400000000-6f25b67cb9bab36483ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 10V, Negative-QTOFsplash10-000t-0900000000-2a0ae07c57b2132d26142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 20V, Negative-QTOFsplash10-001j-1900000000-1a25a72645ecf04997f52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-carboxy-alpha-chromanol 40V, Negative-QTOFsplash10-014l-9600000000-dd7089c70ac709e284382021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound92890
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 ReferencesNot Available