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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:02:48 UTC
Update Date2022-03-07 02:55:05 UTC
HMDB IDHMDB0036866
Secondary Accession Numbers
  • HMDB36866
Metabolite Identification
Common Name7-Drimene-11,12,14-triol
Description7-Drimene-11,12,14-triol 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). 7-Drimene-11,12,14-triol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 7-drimene-11,12,14-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Drimene-11,12,14-triol.
Structure
Data?1563862940
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 Weight254.3651
Monoisotopic Molecular Weight254.188194698
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
CAS Registry Number124869-11-0
SMILES
CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point178 - 180 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.73731661259
DarkChem[M-H]-155.48731661259
DeepCCS[M-2H]-189.89630932474
DeepCCS[M+Na]+165.3230932474
AllCCS[M+H]+160.332859911
AllCCS[M+H-H2O]+156.832859911
AllCCS[M+NH4]+163.532859911
AllCCS[M+Na]+164.432859911
AllCCS[M-H]-165.232859911
AllCCS[M+Na-2H]-165.732859911
AllCCS[M+HCOO]-166.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Drimene-11,12,14-triolCC1(CO)CCCC2(C)C(CO)C(CO)=CCC122768.2Standard polar33892256
7-Drimene-11,12,14-triolCC1(CO)CCCC2(C)C(CO)C(CO)=CCC122154.1Standard non polar33892256
7-Drimene-11,12,14-triolCC1(CO)CCCC2(C)C(CO)C(CO)=CCC122320.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Drimene-11,12,14-triol,1TMS,isomer #1CC1(CO[Si](C)(C)C)CCCC2(C)C(CO)C(CO)=CCC122206.8Semi standard non polar33892256
7-Drimene-11,12,14-triol,1TMS,isomer #2CC1(CO)CCCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC122259.9Semi standard non polar33892256
7-Drimene-11,12,14-triol,1TMS,isomer #3CC1(CO)CCCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC122242.8Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TMS,isomer #1CC1(CO[Si](C)(C)C)CCCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC122207.0Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TMS,isomer #2CC1(CO[Si](C)(C)C)CCCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC122214.4Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TMS,isomer #3CC1(CO)CCCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC122248.3Semi standard non polar33892256
7-Drimene-11,12,14-triol,3TMS,isomer #1CC1(CO[Si](C)(C)C)CCCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC122232.4Semi standard non polar33892256
7-Drimene-11,12,14-triol,1TBDMS,isomer #1CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO)C(CO)=CCC122463.0Semi standard non polar33892256
7-Drimene-11,12,14-triol,1TBDMS,isomer #2CC1(CO)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC122499.4Semi standard non polar33892256
7-Drimene-11,12,14-triol,1TBDMS,isomer #3CC1(CO)CCCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC122498.6Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TBDMS,isomer #1CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC122679.7Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TBDMS,isomer #2CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC122688.5Semi standard non polar33892256
7-Drimene-11,12,14-triol,2TBDMS,isomer #3CC1(CO)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC122703.9Semi standard non polar33892256
7-Drimene-11,12,14-triol,3TBDMS,isomer #1CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC122925.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Drimene-11,12,14-triol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-0590000000-40cbf522baf1d5263ade2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Drimene-11,12,14-triol GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-2027900000-810db5443ca32a0d25dd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Drimene-11,12,14-triol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Drimene-11,12,14-triol 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 - 7-Drimene-11,12,14-triol 10V, Positive-QTOFsplash10-00kr-0090000000-cb15c4fcfc6a0d8eb8bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Positive-QTOFsplash10-014r-0290000000-c482572869d2c526c79f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Positive-QTOFsplash10-014l-4930000000-b3693778e00904efd4592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Negative-QTOFsplash10-0udr-0090000000-162c5d645526068f91ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Negative-QTOFsplash10-0pic-0190000000-383ec742f5c12e0112902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Negative-QTOFsplash10-0006-0950000000-870f78bbeacb176939ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Positive-QTOFsplash10-0a4i-0090000000-1c4ec648679547ec15d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Positive-QTOFsplash10-0a4i-3980000000-0570c3099ba5932498902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Positive-QTOFsplash10-014l-9510000000-e8430f9293f2b0c0b0ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Negative-QTOFsplash10-0udi-0090000000-56ef274db8512ba98cf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Negative-QTOFsplash10-0uk9-0090000000-5326b7d37eff231d34712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Negative-QTOFsplash10-05fu-0390000000-21bdd8da518c6fdbde192021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB015820
KNApSAcK IDC00020281
Chemspider ID35014282
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14433067
PDB IDNot Available
ChEBI ID169734
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.. .