7-Drimene-11,12,14-triol (CHEM030519)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:57:08 UTC
Update Date2016-11-09 01:19:05 UTC
Accession NumberCHEM030519
Identification
Common Name7-Drimene-11,12,14-triol
ClassSmall Molecule
Description7-Drimene-11,12,14-triol is found in mushrooms. 7-Drimene-11,12,14-triol is a metabolite of Marasmius oreades (fairy ring mushroom).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[1R-(1alpha,4Abeta,5alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-5,8a-dimethyl-1,2,5-naphthalenetrimethanolHMDB
Chemical FormulaC15H26O3
Average Molecular Mass254.365 g/mol
Monoisotopic Mass254.188 g/mol
CAS Registry Number124869-11-0
IUPAC Name[5,6-bis(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol
Traditional Name[5,6-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methanol
SMILESCC1(CO)CCCC2(C)C(CO)C(CO)=CCC12
InChI IdentifierInChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3
InChI KeyZVTXMJUNGOWZRE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary 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 Solubility0.54 g/LALOGPS
logP1.46ALOGPS
logP0.8ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity72.95 m³·mol⁻¹ChemAxon
Polarizability29.26 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00dr-0590000000-40cbf522baf1d5263adeSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-2027900000-810db5443ca32a0d25ddSpectrum
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, Positivesplash10-00kr-0090000000-cb15c4fcfc6a0d8eb8bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0290000000-c482572869d2c526c79fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-4930000000-b3693778e00904efd459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0090000000-162c5d645526068f91ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pic-0190000000-383ec742f5c12e011290Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0950000000-870f78bbeacb176939eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-1c4ec648679547ec15d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3980000000-0570c3099ba593249890Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9510000000-e8430f9293f2b0c0b0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-56ef274db8512ba98cf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0090000000-5326b7d37eff231d3471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-0390000000-21bdd8da518c6fdbde19Spectrum
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 IDHMDB0036866
FooDB IDFDB015820
Phenol Explorer IDNot Available
KNApSAcK IDC00020281
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014282
ChEBI ID169734
PubChem Compound ID14433067
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.