Hericenone G (CHEM032918)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:47:53 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032918
Identification
Common NameHericenone G
ClassSmall Molecule
DescriptionHericenone G is found in mushrooms. Hericenone G 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 octadecanoic acidHMDB
Chemical FormulaC37H58O6
Average Molecular Mass598.853 g/mol
Monoisotopic Mass598.423 g/mol
CAS Registry Number141973-36-6
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 octadecanoate
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 octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O
InChI IdentifierInChI=1S/C37H58O6/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/h24-25,27H,6-23,26,28H2,1-5H3
InChI KeyGGXBOOLRGQUWIV-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
  • Anisole
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aldehyde
  • 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 Solubility2.2e-05 g/LALOGPS
logP8.46ALOGPS
logP10.67ChemAxon
logS-7.4ALOGPS
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 Count24ChemAxon
Refractivity176.34 m³·mol⁻¹ChemAxon
Polarizability74.34 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, Positivesplash10-05o0-9352020000-ef986c4d69cfdc43f9bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-2043290000-58353f33b8efdb49ecbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00o0-7492220000-be99c70052e80ac0a04aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9480000000-12c7879e22c6fa7e0a6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-1071090000-d090375beb3b8e041623Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067i-3092130000-5a5f265bd2d1b23e1ad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-3191100000-337a444328538c351b48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0015090000-042bfbbf919d863b4627Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0093010000-51bb3125c5578b972c59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c9-2091010000-a821f95318fb90dd4360Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0024090000-6cb65301fbd57a38c8f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0093000000-2ba1d4e2fa6b2a0084f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1097000000-a91dc1298e17de48808eSpectrum
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 IDHMDB0039594
FooDB IDFDB019220
Phenol Explorer IDNot Available
KNApSAcK IDC00023979
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8524003
ChEBI IDNot Available
PubChem Compound ID10348545
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.