19-Monoacetyl cincassiol A (CHEM025733)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:34:21 UTC
Update Date2016-11-09 01:18:08 UTC
Accession NumberCHEM025733
Identification
Common Name19-Monoacetyl cincassiol A
ClassSmall Molecule
Description19-monoacetyl cincassiol a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 19-monoacetyl cincassiol a can be found in chinese cinnamon, which makes 19-monoacetyl cincassiol a a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H30O8
Average Molecular Mass410.458 g/mol
Monoisotopic Mass410.194 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate
Traditional Name2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate
SMILESCC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O
InChI IdentifierInChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1
InChI KeyZXLMNZQAJGKQBN-HGNCCJQZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Caprolactone
  • Delta valerolactone
  • Delta_valerolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
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
Water Solubility3.75 g/LALOGPS
logP0.44ALOGPS
logP-0.72ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.92 m³·mol⁻¹ChemAxon
Polarizability41.83 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ikc-0009400000-b1e24bef2d20b346f0d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2129000000-4c6aa8bdacc5258e5601Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9114000000-e455de56cfbaab80c88cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5006900000-6458b704e8adfea2767dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9007200000-aa9a38b8588086ea26d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9001000000-5ad9154c9953f0efd81bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009300000-76a501f2d76928aef2bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2c-0019100000-2e0f0f6545091719ae9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-090c-9551000000-f16e0778cac9ba911026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2009000000-5b3097ec532fd91fdaafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6009500000-9922a62f215e5b9afda8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-8910000000-69b2fdf4aaed8ac8c221Spectrum
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 IDHMDB0302510
FooDB IDFDB004852
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID157009898
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available