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Showing Compound Macrocarpal E (FDB018145)

Record Information
Version1.0
Creation date2010-04-08 22:13:32 UTC
Update date2018-05-29 01:35:08 UTC
Primary IDFDB018145
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMacrocarpal E
DescriptionMacrocarpal E belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a significant number of articles have been published on Macrocarpal E.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP5.16ALOGPS
logP7.92ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)6.69ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity136.09 m³·mol⁻¹ChemAxon
Polarizability52.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC28H40O6
IUPAC name2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
InChI IdentifierInChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3
InChI KeyXJNGQIYBMXBCRU-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O
Average Molecular Weight472.6136
Monoisotopic Molecular Weight472.282489012
Classification
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Acylphloroglucinol derivative
  • Benzenetriol
  • Hydroxybenzaldehyde
  • Phloroglucinol derivative
  • Benzaldehyde
  • Benzoyl
  • Aryl-aldehyde
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Tertiary alcohol
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aldehyde
  • 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-MSMacrocarpal E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-7043900000-22e3e56bcf2b5e0a0d7aSpectrum
Predicted GC-MSMacrocarpal E, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-3112019000-6365d73b9406f855e6d7Spectrum
Predicted GC-MSMacrocarpal E, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMacrocarpal E, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0010900000-c6ba33365147f4db75092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2043900000-d06f43b9833fdfe2263d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi9-4069300000-ab132233e0d75c6300632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-18b45f07fb54edca02c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h9r-0210900000-5a56917b2782d8fa7c232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01rx-5976600000-a80618b6bb3702ae2a392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fs-1043900000-104f6ee8bfc3f70123f72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmi-0393300000-a7d554e51f16f15bc42a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-2942b08a1653070f64bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-025afde3cd0f171664392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-3610900000-8898b0edb926ff81c21b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fef-6936300000-a84d99c7a61ede554ad32021-09-24View Spectrum
NMRNot Available
ChemSpider ID400196
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID454461
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38734
CRC / DFC (Dictionary of Food Compounds) IDLGW27-X:LGW27-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
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