Illudin C2 (CHEM024912)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:00:24 UTC
Update Date2016-11-09 01:17:58 UTC
Accession NumberCHEM024912
Identification
Common NameIlludin C2
ClassSmall Molecule
DescriptionIlludin C3 is produced by Coprinus atramentarius (common ink cup
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Illudin C3HMDB
Illudin C(3)HMDB
Illudin C(2)HMDB
Illudin C2MeSH
Chemical FormulaC15H20O3
Average Molecular Mass248.318 g/mol
Monoisotopic Mass248.141 g/mol
CAS Registry Number181294-94-0
IUPAC Name4'-hydroxy-2'-(hydroxymethyl)-2',4'-dimethyl-6'-methylidene-1',2',3',4',6',7'-hexahydrospiro[cyclopropane-1,5'-indene]-7'-one
Traditional Name4'-hydroxy-2'-(hydroxymethyl)-2',4'-dimethyl-6'-methylidene-1',3'-dihydrospiro[cyclopropane-1,5'-indene]-7'-one
SMILESCC1(CO)CC2=C(C1)C(C)(O)C1(CC1)C(=C)C2=O
InChI IdentifierInChI=1S/C15H20O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h16,18H,1,4-8H2,2-3H3
InChI KeyQZJXMQBEUMDWAU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 2, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-quinomethanes
Alternative Parents
Substituents
  • O-quinomethane
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility1.79 g/LALOGPS
logP1.05ALOGPS
logP1.19ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.87ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.18 m³·mol⁻¹ChemAxon
Polarizability27.46 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-7970000000-8d61b1b949a59d54fa13Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9248000000-7f021c38cc6bead783d3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-dc648a849a0ef0fc4590Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-1190000000-6b3c99bbb1f5b6f19dbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gc9-9550000000-5a27ea4685fe1097527aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-7b3a58b796a0e4263959Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0390000000-49b2c93f75b617d05750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-2590000000-ab5c60ea3e0e5ffdeb45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-1090000000-2787f6967d18c2918c0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-2290000000-f3f5c79104941c19f875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029l-9200000000-be27471df7c5fa1b4ef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6ac78511fc2d3d22bf74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxs-0090000000-f9354d52e73959073db3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1190000000-67758b88e99efb8906a5Spectrum
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 IDHMDB0030888
FooDB IDFDB002851
Phenol Explorer IDNot Available
KNApSAcK IDC00016251
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013277
ChEBI IDNot Available
PubChem Compound ID85119654
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.