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Showing Compound Macrocarpal D (FDB018144)

Record Information
Version1.0
Creation date2010-04-08 22:13:32 UTC
Update date2018-05-29 01:35:08 UTC
Primary IDFDB018144
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMacrocarpal D
DescriptionMacrocarpal D 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 Macrocarpal D.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP5.17ALOGPS
logP7.92ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity136.09 m³·mol⁻¹ChemAxon
Polarizability52.6 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-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
InChI IdentifierInChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3
InChI KeyVUKIJLQDSQXHDI-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C(C)CCC(C=C12)C(C)(C)O
Average Molecular Weight472.6136
Monoisotopic Molecular Weight472.282489012
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
  • Acylphloroglucinol derivative
  • Benzenetriol
  • Hydroxybenzaldehyde
  • Phloroglucinol derivative
  • Benzaldehyde
  • Benzoyl
  • Phenol
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Tertiary alcohol
  • Polyol
  • Alcohol
  • Organooxygen compound
  • 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 D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9152800000-ab27f81658a2200c15e1Spectrum
Predicted GC-MSMacrocarpal D, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0avi-7010509000-222b767260e28a385ec6Spectrum
Predicted GC-MSMacrocarpal D, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0010900000-1813bd7798a806e6ff412016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0021900000-676d5ce4c0a43432f9992016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2369400000-5ac9e6cfef3e6e41b3e82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-249d7a3d022c45bd3bfe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h9r-0310900000-e6ed301f842ed53e71a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008c-2191100000-2c46c4f588ba67ff28ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-736583ec6a316108f7c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v4l-0400900000-fe0655f1edd2276036462021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5495800000-5dd4ece0ab8fb12ef8dc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pi0-0190600000-381524ab127a5e50699c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0031900000-f83629f70f0e3b3d850c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000y-2911100000-025e26fb2e85a57f54cb2021-09-24View Spectrum
NMRNot Available
ChemSpider ID400195
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID454460
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38733
CRC / DFC (Dictionary of Food Compounds) IDLGW26-W:LGW26-W
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
No data available in table
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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