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Showing Compound Castaneiolide (FDB013451)

Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2018-05-29 01:05:13 UTC
Primary IDFDB013451
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCastaneiolide
DescriptionCastaneiolide, also known as fema 3879, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Castaneiolide.
CAS Number125300-50-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Methylthiomethyl butyric acidHMDB
(Methylthio)methyl butyrateHMDB
FEMA 3879HMDB
Methyl 2-methylthiobutyrateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP2.29ALOGPS
logP3.67ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity105.42 m³·mol⁻¹ChemAxon
Polarizability42.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H28O8
IUPAC name10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
InChI IdentifierInChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3
InChI KeyRKHYCZRKSYBVGA-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O
Average Molecular Weight420.4529
Monoisotopic Molecular Weight420.178417872
Classification
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • 2-furanone
  • Carboxylic acid anhydride
  • Dihydrofuran
  • Tertiary alcohol
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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 62.85%; H 6.71%; O 30.44%DFC
Melting PointMp 162-163°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -36.5 (c, 0.11 in EtOH)DFC
Spectroscopic UV Data[neutral] lmax 247 (e 7690) (MeOH) (Derep)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCastaneiolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-3019100000-66395ab05842e3db1c82Spectrum
Predicted GC-MSCastaneiolide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i9-7000690000-187da829ed5405586d42Spectrum
Predicted GC-MSCastaneiolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCastaneiolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0009800000-b42a5a42b765fe1ac2e82016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uml-2009300000-b41480b1e8fc1db1709e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9015000000-2ad03422f9f9477abe892016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0009800000-69a7936559e23573ec282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009100000-bf9d87e1f65c6c03478e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mt-4197000000-f38d35ee1c33a54e9f782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-44e8ac582194effa71ef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000900000-265c100c9c6f50887d742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r2-0009100000-99cdd41cdedd91b577d02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-29326f49a066222f87752021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0002900000-6fbb7c1895162ae0bf432021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mk-1009100000-72c82675a3d0aee4682d2021-09-22View Spectrum
NMRNot Available
ChemSpider ID325115
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID366241
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34876
CRC / DFC (Dictionary of Food Compounds) IDJCC89-X:JCC89-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FoodReference
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