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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:56 UTC
Update Date2022-03-07 02:52:14 UTC
HMDB IDHMDB0029668
Secondary Accession Numbers
  • HMDB29668
Metabolite Identification
Common NameEremopetasinorol
DescriptionEremopetasinorol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review a significant number of articles have been published on Eremopetasinorol.
Structure
Data?1582753448
SynonymsNot Available
Chemical FormulaC13H20O2
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
IUPAC Name1-(5-hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl)ethan-1-one
Traditional Name1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone
CAS Registry Number182127-77-1
SMILES
CC1C(O)CCC2CC(=CC12C)C(C)=O
InChI Identifier
InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3
InChI KeyGBUDXEBRIWMUIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclic alcohols and derivatives
Alternative Parents
Substituents
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2063 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP1.79ALOGPS
logP1.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)19.3ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.79 m³·mol⁻¹ChemAxon
Polarizability24.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.53931661259
DarkChem[M-H]-145.49231661259
DeepCCS[M-2H]-181.43530932474
DeepCCS[M+Na]+156.99930932474
AllCCS[M+H]+148.632859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-154.032859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EremopetasinorolCC1C(O)CCC2CC(=CC12C)C(C)=O2694.6Standard polar33892256
EremopetasinorolCC1C(O)CCC2CC(=CC12C)C(C)=O1638.1Standard non polar33892256
EremopetasinorolCC1C(O)CCC2CC(=CC12C)C(C)=O1738.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Eremopetasinorol,1TMS,isomer #1CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C11862.9Semi standard non polar33892256
Eremopetasinorol,1TMS,isomer #2C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O)C2C)C11853.7Semi standard non polar33892256
Eremopetasinorol,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C11898.9Semi standard non polar33892256
Eremopetasinorol,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C11806.0Standard non polar33892256
Eremopetasinorol,1TBDMS,isomer #1CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C12114.1Semi standard non polar33892256
Eremopetasinorol,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O)C2C)C12107.2Semi standard non polar33892256
Eremopetasinorol,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C12364.6Semi standard non polar33892256
Eremopetasinorol,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C12232.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002s-1900000000-0a02ef256707d2e2b5452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eremopetasinorol GC-MS (1 TMS) - 70eV, Positivesplash10-0g4l-1490000000-f2a33e9405c32d7242c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eremopetasinorol 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 - Eremopetasinorol 10V, Positive-QTOFsplash10-052f-0940000000-43ca894fbff3e59ba6802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOFsplash10-052f-0910000000-9179026e26f96f8081cc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOFsplash10-0gi0-8900000000-b6c35b8260e799ffc5b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOFsplash10-0a4i-0290000000-3843942af428073d3a6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOFsplash10-0aor-0950000000-673d41f6f938e51169b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOFsplash10-00kb-0900000000-3e16960e4c691c78ce682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOFsplash10-0a4i-0190000000-37bc037267c1b68a58672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOFsplash10-0a4i-0690000000-61e16188020292cf06002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOFsplash10-0a4j-0930000000-b8bdd94eafc6891282372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Positive-QTOFsplash10-0a4l-0960000000-b7665201db969d9b0d782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOFsplash10-059f-0910000000-040abeade2612708cb182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOFsplash10-0q2c-7900000000-b458939dbf651c0e8afc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000851
KNApSAcK IDNot Available
Chemspider ID35013076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750892
PDB IDNot Available
ChEBI ID168343
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810821
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.. .