Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:41 UTC
Update Date2022-03-07 02:52:40 UTC
HMDB IDHMDB0030731
Secondary Accession Numbers
  • HMDB30731
Metabolite Identification
Common Name3-(1,1-Dimethylallyl)herniarin
Description3-(1,1-Dimethylallyl)herniarin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 3-(1,1-Dimethylallyl)herniarin.
Structure
Data?1563862029
Synonyms
ValueSource
3-(1,1-Dimethyl allyl) herniarinHMDB
3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-oneHMDB
3-(1,1-Dimethylallyl)-7-methoxycoumarinHMDB
Chemical FormulaC15H16O3
Average Molecular Weight244.2857
Monoisotopic Molecular Weight244.109944378
IUPAC Name7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Traditional Name7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
CAS Registry Number20958-63-8
SMILES
COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C
InChI Identifier
InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3
InChI KeyBTXKAWICQLJRID-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point126 - 128 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP4.02ALOGPS
logP3.19ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.64 m³·mol⁻¹ChemAxon
Polarizability26.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.68731661259
DarkChem[M-H]-158.27831661259
DeepCCS[M+H]+161.49130932474
DeepCCS[M-H]-159.13330932474
DeepCCS[M-2H]-192.01830932474
DeepCCS[M+Na]+167.58430932474
AllCCS[M+H]+154.132859911
AllCCS[M+H-H2O]+150.232859911
AllCCS[M+NH4]+157.832859911
AllCCS[M+Na]+158.832859911
AllCCS[M-H]-159.932859911
AllCCS[M+Na-2H]-159.732859911
AllCCS[M+HCOO]-159.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(1,1-Dimethylallyl)herniarinCOC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C2794.8Standard polar33892256
3-(1,1-Dimethylallyl)herniarinCOC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C2083.4Standard non polar33892256
3-(1,1-Dimethylallyl)herniarinCOC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C2072.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g29-2690000000-1d7d5f85ee4a9e256a3a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 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-(1,1-Dimethylallyl)herniarin 10V, Positive-QTOFsplash10-0002-1090000000-a7d116757b388dccc3da2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Positive-QTOFsplash10-014j-7190000000-49f33c021ddbe365e4352016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Positive-QTOFsplash10-014i-9520000000-61610a4aa87f7790cdcc2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Negative-QTOFsplash10-0006-0290000000-9a87f2b2d06f1332ee262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Negative-QTOFsplash10-0006-0690000000-151a5f5813cef50ee74b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Negative-QTOFsplash10-00o0-2930000000-7ea87f8b40bc24904eba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Positive-QTOFsplash10-0002-0190000000-60e377c8ff94ddcf13072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Positive-QTOFsplash10-00or-0980000000-7716fc3f816c31e524672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Positive-QTOFsplash10-0kbs-3910000000-ab79a7dc2c26804c81242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Negative-QTOFsplash10-0006-0090000000-4b85afe277a655a2c2c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Negative-QTOFsplash10-0006-0390000000-77135ff0717794e2cd632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Negative-QTOFsplash10-03di-0940000000-d0eb5090c09cdeaf33cc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002657
KNApSAcK IDNot Available
Chemspider ID158828
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound182622
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .