Acetylsalvipisone (CHEM026700)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:10:56 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026700
Identification
Common NameAcetylsalvipisone
ClassSmall Molecule
DescriptionAcetylsalvipisone is found in alcoholic beverages. Acetylsalvipisone is a constituent of Salvia sclarea (clary sage)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-Methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetic acidHMDB
Chemical FormulaC22H26O4
Average Molecular Mass354.439 g/mol
Monoisotopic Mass354.183 g/mol
CAS Registry NumberNot Available
IUPAC Name7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetate
Traditional Name3-isopropyl-7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxonaphthalen-2-yl acetate
SMILESCC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O
InChI IdentifierInChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3
InChI KeyMCXIDKIJSQDYCT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • Enol ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0015 g/LALOGPS
logP4.11ALOGPS
logP4.76ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.62 m³·mol⁻¹ChemAxon
Polarizability39.54 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9263000000-46670e0b7a405b2105a5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-0029000000-50382d844377c4329d5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gvn-9488000000-3d5c59bbb5b1eb2e40f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9450000000-9aea0e9c3908e42fbc73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-2009000000-41db8ba9988cd81be030Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nmi-3029000000-8893f854ef502d97059eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9241000000-92b5ed12346a73dc3ee4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0059000000-a4da0f331dd5b716c759Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0092000000-c45687e0d435ae2de9baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvu-6190000000-5d9236a4eaf096b83ab0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-a31f967ed32470ac7a83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-0019000000-1f498be7e961f7607cd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k92-0091000000-16ea219cd1f8f2d5b736Spectrum
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 IDHMDB0031877
FooDB IDFDB008562
Phenol Explorer IDNot Available
KNApSAcK IDC00055171
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776918
ChEBI ID172580
PubChem Compound ID102066549
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.