Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2019-11-26 02:55:17 UTC
Primary IDFDB000722
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydroxy-alpha-sanshool
DescriptionHydroxy-alpha-sanshool belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, hydroxy-alpha-sanshool is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Hydroxy-alpha-sanshool.
CAS Number83883-10-7
Structure
Thumb
Synonyms
SynonymSource
Hydroxy-a-sanshoolGenerator
Hydroxy-α-sanshoolGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP4.28ALOGPS
logP3.63ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.71 m³·mol⁻¹ChemAxon
Polarizability32.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H25NO2
IUPAC name(Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid
InChI IdentifierInChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+
InChI KeyLHFKHAVGGJJQFF-JRNWQWJGSA-N
Isomeric SMILESC\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)(C)O
Average Molecular Weight263.3752
Monoisotopic Molecular Weight263.188529049
Classification
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Tertiary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.97%; H 9.57%; N 5.32%; O 12.15%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data280 (e 23200) (EtOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxy-alpha-sanshool, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9640000000-d766379807b67f8a7da0Spectrum
Predicted GC-MSHydroxy-alpha-sanshool, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-4944000000-655cbc0bdbbccd2125b0Spectrum
Predicted GC-MSHydroxy-alpha-sanshool, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydroxy-alpha-sanshool, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01pa-9170000000-3edf9fccda30235c896eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9110000000-0eaf0328825abe309bb4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-76c392bd8a883d23e47dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-9dbd64116f2a467ceee5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dm-4980000000-1519aa203de14b7afb3dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007d-9700000000-d3dbe3db62be5cb1ef06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2090000000-2a87acc0fe5f25aec469Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-8980000000-aa93cc38ee943d1f0a86Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9800000000-e7d302c8b6dec6dd0a6fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2490000000-87d182707bad1650856fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9310000000-c70cb4872bbd1bd4df9cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9100000000-68f630af9f9cbaa0c9aaSpectrum
NMRNot Available
ChemSpider ID30776781
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID46870578
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29567
CRC / DFC (Dictionary of Food Compounds) IDCPK05-X:BFY85-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference