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Showing Compound Acetylvalerenolic acid (FDB014404)

Record Information
Version1.0
Creation date2010-04-08 22:11:15 UTC
Update date2019-11-26 03:09:58 UTC
Primary IDFDB014404
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetylvalerenolic acid
DescriptionAcetylvalerenolic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Acetylvalerenolic acid.
CAS Number81397-67-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AcetylvalerenolateGenerator
Acetoxyvalerenic acidHMDB
(2E)-3-[1-(Acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoateGenerator
Acetylvalerenolic acidMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.27ALOGPS
logP2.73ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.55ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.79 m³·mol⁻¹ChemAxon
Polarizability32.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H24O4
IUPAC name(2E)-3-[1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
InChI IdentifierInChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+
InChI KeyVBBXZFLAYWAXSK-YRNVUSSQSA-N
Isomeric SMILESCC1CCC(\C=C(/C)C(O)=O)C2=C(C)CC(OC(C)=O)C12
Average Molecular Weight292.3701
Monoisotopic Molecular Weight292.167459256
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.84%; H 8.27%; O 21.89%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -61 (c, 1.75 in EtOH) (Me ester)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcetylvalerenolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-2290000000-529a7f8ec9eae9d4f258Spectrum
Predicted GC-MSAcetylvalerenolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056v-4196000000-21f2051cec69d0f86921Spectrum
Predicted GC-MSAcetylvalerenolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-ed8845fdd32ab1b8dc332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uea-0490000000-4f820e61df23116ab3b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0khj-2920000000-0cfec4ff6c6899bdf2412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-1090000000-6506f1685409a13630432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-2090000000-dd280e0d094f852bc6a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-7090000000-e2829d1e4755d594246a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a5i-8790000000-75cd8a17a975e1c424292021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9630000000-90e3cd7f496fc0b00dab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-22ba0f07b19460e16e4b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0930000000-2d7ce207c462e83c08152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9610000000-3514d958a46f27deb6032021-09-24View Spectrum
NMRNot Available
ChemSpider ID4943984
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6439585
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35687
CRC / DFC (Dictionary of Food Compounds) IDKCL64-Q:JQB96-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021292
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1408781
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference