Record Information
Version1.0
Creation date2010-04-08 22:11:23 UTC
Update date2018-05-29 01:13:43 UTC
Primary IDFDB014646
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMelledonal C
DescriptionMelledonal C belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Melledonal C.
CAS Number117458-35-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.22ALOGPS
logP2.59ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.2 m³·mol⁻¹ChemAxon
Polarizability48.65 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H29ClO8
IUPAC name3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
InChI IdentifierInChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3
InChI KeyRCBZBPPFXBBNCD-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=C1
Average Molecular Weight480.935
Monoisotopic Molecular Weight480.155095611
Classification
Description Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentMelleolides and analogues
Alternative Parents
Substituents
  • Melleolide-skeleton
  • P-methoxybenzoic acid or derivatives
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoate ester
  • 3-halobenzoic acid or derivatives
  • Methoxyphenol
  • Halobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoyl
  • Methoxybenzene
  • M-cresol
  • Anisole
  • 4-chlorophenol
  • 4-halophenol
  • Phenoxy compound
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Toluene
  • Phenol
  • Benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Vinylogous acid
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Cyclobutanol
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Ether
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aldehyde
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMelledonal C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zi9-9870200000-37509e74f42ba6d361aaSpectrum
Predicted GC-MSMelledonal C, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0019003000-0136db6a0542b42dd620Spectrum
Predicted GC-MSMelledonal C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0120900000-295df9ac3a31e926d4b02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0661900000-b8eff76d9a2cf4280eb32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-1940100000-7b2859de7c97687a4d592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0120900000-f03b172bb9fcc44cf5e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-0660900000-eea9210f36ff0efddedd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1930000000-78d3ce3189a63d7fcc942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0150900000-5430693bd514094220b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0951600000-97d9fe0087de5bdb4f3f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-1950200000-ba6860ad0ab45d201a0c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-64e423a0b7e1600047bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00c0-0650900000-e5575bd3e9669abf7d5b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0561-9710200000-0541638817d3d8c6c7c22021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID189493
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35866
CRC / DFC (Dictionary of Food Compounds) IDJTF09-D:JTG59-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021465
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