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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:50 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038218
Secondary Accession Numbers
  • HMDB38218
Metabolite Identification
Common NamePterosin N
DescriptionPterosin N belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin N has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin N a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin N.
Structure
Data?1563863159
Synonyms
ValueSource
2,3-dihydro-2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one, 9ciHMDB
2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanoneHMDB
Chemical FormulaC14H18O3
Average Molecular Weight234.2909
Monoisotopic Molecular Weight234.125594442
IUPAC Name2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Traditional Name2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
CAS Registry Number54797-11-4
SMILES
CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO
InChI Identifier
InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3
InChI KeyFQLXILLXEWJGFO-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
  • Acyloin
  • Tertiary alcohol
  • 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
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 - 167 °CNot Available
Boiling Point443.39 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility465.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.651 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.33 g/LALOGPS
logP1.1ALOGPS
logP1.95ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.08ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.58 m³·mol⁻¹ChemAxon
Polarizability26.27 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]+153.64631661259
DarkChem[M-H]-153.42431661259
DeepCCS[M+H]+153.36430932474
DeepCCS[M-H]-150.96930932474
DeepCCS[M-2H]-183.9330932474
DeepCCS[M+Na]+159.32230932474
AllCCS[M+H]+152.832859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+156.432859911
AllCCS[M+Na]+157.432859911
AllCCS[M-H]-159.032859911
AllCCS[M+Na-2H]-159.132859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pterosin NCC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO3114.1Standard polar33892256
Pterosin NCC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO2074.1Standard non polar33892256
Pterosin NCC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO2092.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pterosin N,1TMS,isomer #1CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C)C2)C(C)=C1CCO1985.1Semi standard non polar33892256
Pterosin N,1TMS,isomer #2CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO[Si](C)(C)C1987.4Semi standard non polar33892256
Pterosin N,2TMS,isomer #1CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C2033.3Semi standard non polar33892256
Pterosin N,1TBDMS,isomer #1CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO2220.6Semi standard non polar33892256
Pterosin N,1TBDMS,isomer #2CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C2226.9Semi standard non polar33892256
Pterosin N,2TBDMS,isomer #1CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C2482.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin N GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-0950000000-9fb2720bba124d4328fc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin N GC-MS (2 TMS) - 70eV, Positivesplash10-01w0-9168000000-4996811b976948b140362017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin N GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin N 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 - Pterosin N 10V, Positive-QTOFsplash10-014r-0190000000-c5fe7f222aeec0fe8b292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 20V, Positive-QTOFsplash10-014j-0970000000-a85315269b8e612996042015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 40V, Positive-QTOFsplash10-0002-1920000000-47c1ea5e21f425e1aafd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 10V, Negative-QTOFsplash10-001i-0090000000-95ae467596c2c494b4ae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 20V, Negative-QTOFsplash10-0uyi-0190000000-d473339108f022a1fbd92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 40V, Negative-QTOFsplash10-0ap1-1920000000-8dbaca53ee72148668992015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 10V, Positive-QTOFsplash10-00kr-0190000000-c5916d6cb78890167b9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 20V, Positive-QTOFsplash10-00kb-0930000000-a491af29903bef7249032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 40V, Positive-QTOFsplash10-0f6t-1910000000-35dd2225de67c0a99c922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 10V, Negative-QTOFsplash10-001i-0190000000-60a434c8c0f2703c9b4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 20V, Negative-QTOFsplash10-0uyr-0490000000-a223a8f189278c2766ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin N 40V, Negative-QTOFsplash10-0002-0910000000-ec964afaae754cf44ec82021-09-22Wishart 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 IDFDB017460
KNApSAcK IDC00021509
Chemspider ID131085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148710
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1526471
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.. .