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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:06:42 UTC
Update Date2021-09-24 11:06:42 UTC
HMDB IDHMDB0304611
Secondary Accession NumbersNone
Metabolite Identification
Common NameCowanin
Description1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H34O6
Average Molecular Weight478.585
Monoisotopic Molecular Weight478.235538815
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one
CAS Registry NumberNot Available
SMILES
COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O
InChI Identifier
InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+
InChI KeyGVDDDYKLKUMEGV-WOJGMQOQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent8-prenylated xanthones
Alternative Parents
Substituents
  • 8-prenylated xanthone
  • 2-prenylated xanthone
  • Chromone
  • Aromatic monoterpenoid
  • Monoterpenoid
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Ether
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP5.79ALOGPS
logP7.66ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity141.51 m³·mol⁻¹ChemAxon
Polarizability53.75 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
AllCCS[M+H]+221.04432859911
AllCCS[M+H-H2O]+218.88232859911
AllCCS[M+Na]+223.60132859911
AllCCS[M+NH4]+223.03332859911
AllCCS[M-H]-207.8932859911
AllCCS[M+Na-2H]-208.67432859911
AllCCS[M+HCOO]-209.71532859911
DeepCCS[M+H]+217.99730932474
DeepCCS[M-H]-215.60230932474
DeepCCS[M-2H]-248.48530932474
DeepCCS[M+Na]+223.99730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 10V, Positive-QTOFsplash10-004i-0100900000-231b51abfe1cad5206bf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 20V, Positive-QTOFsplash10-0ab9-5505900000-d5fa53c408cdd47b35802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 40V, Positive-QTOFsplash10-0aor-9102300000-b6eced4421652378f0be2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 10V, Negative-QTOFsplash10-004i-0000900000-c28af1da78309abd1dac2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 20V, Negative-QTOFsplash10-004i-0001900000-2b90449001777a6f0b202019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 40V, Negative-QTOFsplash10-01r7-1714900000-ebc645618b8038b210502019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 10V, Positive-QTOFsplash10-004i-0001900000-79fe7cb67eb0749d90912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 20V, Positive-QTOFsplash10-0zia-1019500000-6da8b9225352b1b57e822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 40V, Positive-QTOFsplash10-03xr-3019000000-574d7397a1261dd289dd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 10V, Negative-QTOFsplash10-004i-0000900000-ad92523c7692dfcfb6292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 20V, Negative-QTOFsplash10-004i-0001900000-7e2a807769f31da34e232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cowanin 40V, Negative-QTOFsplash10-0a6u-0026900000-e34b001f9f30bf4ca25d2021-10-21Wishart 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 IDFDB093562
KNApSAcK IDC00034821
Chemspider ID9929522
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 ReferencesNot Available