SHELLAC, PURIFIED (CHEM007473)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:26:02 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007473
Identification
Common NameSHELLAC, PURIFIED
ClassSmall Molecule
DescriptionResins can be found in pomegranate, which makes resins a potential biomarker for the consumption of this food product. In polymer chemistry and materials science, resin is a "solid or highly viscous substance" of plant or synthetic origin that is typically convertible into polymers. They are often mixtures of organic compounds, principally terpenes. Many plants, particularly woody plants, produce resin in response to injury. The resin acts as a bandage protecting the plant from invading insects and pathogens .
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H50O11
Average Molecular Mass586.711 g/mol
Monoisotopic Mass586.335 g/mol
CAS Registry Number9000-59-3
IUPAC Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid
Traditional Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid
SMILESOCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O
InChI IdentifierInChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
InChI KeyZLGIYFNHBLSMPS-ATJNOEHPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentCedrane and isocedrane sesquiterpenoids
Alternative Parents
Substituents
  • Cedrane sesquiterpenoid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-0.13ChemAxon
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity72.24 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-31267e6ce40f031d1838Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-31267e6ce40f031d1838Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000090000-31267e6ce40f031d1838Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-b2391e4adf6186754400Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-b2391e4adf6186754400Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000090000-b2391e4adf6186754400Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB006809
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkResin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850749
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available