Hericenone H (CHEM032919)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:47:55 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032919
Identification
Common NameHericenone H
ClassSmall Molecule
DescriptionHericenone H is found in mushrooms. Hericenone H is a constituent of the edible lion's mane mushroom (Hericium erinaceum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoic acidHMDB
Chemical FormulaC37H54O6
Average Molecular Mass594.821 g/mol
Monoisotopic Mass594.392 g/mol
CAS Registry Number141973-37-7
IUPAC Name[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Traditional Name[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O
InChI IdentifierInChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+
InChI KeyWQODVCURNLADTH-IWCZYTNJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Fatty acid ester
  • Aryl-aldehyde
  • Benzenoid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Carboxylic acid ester
  • Ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.9e-05 g/LALOGPS
logP7.93ALOGPS
logP9.95ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)19.15ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity178.57 m³·mol⁻¹ChemAxon
Polarizability71.01 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06sr-9352120000-c535d0940e47bd8113aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029t-2153390000-7a59f2213eabe88dc649Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ur-6392320000-cb0e9bdec40239223646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-8290110000-79232c0a8fce444b842dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1071090000-4b8de32ff24784f27843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i0-3092130000-61bfa3b7a208011044c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-3191100000-3be37154c4386fc325b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0024090000-54d86e1de0ce752aa330Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0093010000-891c1f5091ff07101138Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v4r-1193120000-f2dc2dcf75bbcfcd1971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0012190000-abdaa099e36600b42334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0096010000-1d3272d131839b903401Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1059000000-4b23d81132d969d2b00eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039595
FooDB IDFDB019221
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8591506
ChEBI IDNot Available
PubChem Compound ID10416073
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.