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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:52 UTC
Update Date2022-03-07 02:52:41 UTC
HMDB IDHMDB0030759
Secondary Accession Numbers
  • HMDB30759
Metabolite Identification
Common Name(R)-Pterosin B
Description6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Based on a literature review very few articles have been published on 6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one.
Structure
Data?1563862033
Synonyms
ValueSource
(2R)-Pterosin bHMDB
6-(2-Hydroxyethyl)-2,5,7-trimethyl-(-)-1-indanoneHMDB
Pterosin bHMDB
Chemical FormulaC14H18O2
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
IUPAC Name6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Traditional Name6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
CAS Registry Number34175-96-7
SMILES
CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2
InChI Identifier
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3
InChI KeySJNCSXMTBXDZQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Indanone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point109 - 110 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP2.44ALOGPS
logP2.93ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.85ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.95 m³·mol⁻¹ChemAxon
Polarizability25.38 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]+150.08531661259
DarkChem[M-H]-148.64531661259
DeepCCS[M+H]+159.02330932474
DeepCCS[M-H]-156.66530932474
DeepCCS[M-2H]-189.66530932474
DeepCCS[M+Na]+165.11630932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-156.032859911
AllCCS[M+Na-2H]-156.232859911
AllCCS[M+HCOO]-156.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-Pterosin BCC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C22927.2Standard polar33892256
(R)-Pterosin BCC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C21989.2Standard non polar33892256
(R)-Pterosin BCC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C22027.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Pterosin B,1TMS,isomer #1CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCO[Si](C)(C)C1906.2Semi standard non polar33892256
(R)-Pterosin B,1TBDMS,isomer #1CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C2142.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-0920000000-dfe363ce0a1d1a5c384a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (1 TMS) - 70eV, Positivesplash10-00bi-7390000000-2617a3d27ba3286a0c852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Pterosin B GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Positive-QTOFsplash10-0uxr-0190000000-da195ce161b490ac1a9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Positive-QTOFsplash10-0uxr-0940000000-c94506abb7c952c487812015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Positive-QTOFsplash10-0kh1-1900000000-45b06dbb67dbaedc03fb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Negative-QTOFsplash10-014i-0590000000-6b09e2b3fe9d375309282015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Negative-QTOFsplash10-00kr-0940000000-41b69d4db6477fb1d34d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Negative-QTOFsplash10-0abl-5900000000-f3cfccd80bf590c284492015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Negative-QTOFsplash10-014i-0090000000-e1c46d2c9ef1a5ca27142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Negative-QTOFsplash10-014i-0690000000-8f2c305013f2f24a081e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Negative-QTOFsplash10-00lr-0910000000-1fe4ca5071b7b8cfff2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Positive-QTOFsplash10-014i-0290000000-8285253ff8079ac68d382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Positive-QTOFsplash10-0gi9-0940000000-3319bb06d718cec728fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Positive-QTOFsplash10-0540-0900000000-c64d4f1e2837aff363992021-09-22Wishart 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 IDFDB002691
KNApSAcK IDNot Available
Chemspider ID4478765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320780
PDB IDNot Available
ChEBI IDNot Available
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.. .