Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:02:27 UTC
Update Date2021-09-23 03:02:27 UTC
HMDB IDHMDB0301850
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnhydroglycinol
DescriptionAnhydroglycinol, also known as 3,9-dihydroxypterocarpen, is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, anhydroglycinol is considered to be a flavonoid lipid molecule. Anhydroglycinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Anhydroglycinol can be found in common beet, which makes anhydroglycinol a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
3,9-DihydroxypterocarpenKegg
Chemical FormulaC15H10O4
Average Molecular Weight254.2375
Monoisotopic Molecular Weight254.057908808
IUPAC Name8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol
Traditional Nameanhydroglycinol
CAS Registry NumberNot Available
SMILES
OC1=CC=C2C3=C(OC2=C1)C1=CC=C(O)C=C1OC3
InChI Identifier
InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
InChI KeyWYIDBNAGSMCMET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative Parents
Substituents
  • Pterocarpan
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.85ALOGPS
logP2.69ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.73ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.89 m³·mol⁻¹ChemAxon
Polarizability26.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+157.45632859911
AllCCS[M+H-H2O]+153.43732859911
AllCCS[M+Na]+162.26932859911
AllCCS[M+NH4]+161.19332859911
AllCCS[M-H]-159.72432859911
AllCCS[M+Na-2H]-158.65832859911
AllCCS[M+HCOO]-157.61332859911
DeepCCS[M+H]+152.1730932474
DeepCCS[M-H]-149.77430932474
DeepCCS[M-2H]-183.1130932474
DeepCCS[M+Na]+158.10630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 10V, Positive-QTOFsplash10-0a4i-0090000000-9f4102a82bffebecc66a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 20V, Positive-QTOFsplash10-0a4i-0090000000-834097ced30ccda733312016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 40V, Positive-QTOFsplash10-0gy9-2290000000-faac715f7e364e2403452016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 10V, Negative-QTOFsplash10-0udi-0090000000-7140aeb62e0a791332ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 20V, Negative-QTOFsplash10-0udi-0090000000-2fd76cb854e6f34d34952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 40V, Negative-QTOFsplash10-00dr-1590000000-4d7d459f81ee047538d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 10V, Positive-QTOFsplash10-0a4i-0090000000-88382720cb3b98a4d4622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 20V, Positive-QTOFsplash10-0a4i-0090000000-88382720cb3b98a4d4622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 40V, Positive-QTOFsplash10-0a6r-0090000000-e755dca41ff5084b53232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 10V, Negative-QTOFsplash10-0udi-0090000000-ff2e7266db5d933feb852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 20V, Negative-QTOFsplash10-0udi-0090000000-ff2e7266db5d933feb852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anhydroglycinol 40V, Negative-QTOFsplash10-0udi-0090000000-813fc91efe8dc13ae5c92021-10-21Wishart 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 IDFDB001511
KNApSAcK IDC00002508
Chemspider IDNot Available
KEGG Compound IDC10200
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442667
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