Record Information
Version1.0
Creation date2010-04-08 22:11:02 UTC
Update date2019-11-26 03:09:26 UTC
Primary IDFDB014029
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBlumealactone C
DescriptionBlumealactone C belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Blumealactone C is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number111545-48-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.41 g/LALOGPS
logP1.72ALOGPS
logP1.58ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)5.6ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.71 m³·mol⁻¹ChemAxon
Polarizability33.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H24O6
IUPAC name2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-10-yl acetate
InChI IdentifierInChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
InChI KeyZZIWIHVMLLHIPS-UHFFFAOYSA-N
Isomeric SMILESCC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O
Average Molecular Weight324.3689
Monoisotopic Molecular Weight324.1572885
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBlumealactone C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9031000000-0dc135becce5df7f19deSpectrum
Predicted GC-MSBlumealactone C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009l-9004000000-e62dbc3ec472e032c577Spectrum
Predicted GC-MSBlumealactone C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0097000000-bdbcfff25201feb20fe32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-069r-0192000000-3feec6da3996aaf5c49e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9670000000-d88a047f340d521281ef2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3089000000-126b0d30019c23a437ef2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ae9-3093000000-e1d8a00de7c151554b8a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9310000000-dddc13c9d30f02dc2ef42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-f933cd2781eb4911e7092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0049000000-b132fbde0320101a92d42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0149000000-a78bd059f62a4fc947e52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-7009000000-1ab26ca171ebd7403eba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-60b1651793ac9cc1b2f92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9014000000-cf0b333b9828c64fc38d2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35357
CRC / DFC (Dictionary of Food Compounds) IDJMP82-V:JMP84-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00012083
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
Processing...
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