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Showing Compound Curcumin II (FDB019237)

Record Information
Version1.0
Creation date2010-04-08 22:14:13 UTC
Update date2019-11-26 03:17:17 UTC
Primary IDFDB019237
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCurcumin II
DescriptionCurcumin II belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Curcumin II has been detected, but not quantified in, herbs and spices and turmerics (Curcuma longa). This could make curcumin II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Curcumin II.
CAS Number91884-87-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0029 g/LALOGPS
logP4.09ALOGPS
logP5.01ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.14ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.55 m³·mol⁻¹ChemAxon
Polarizability39.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H22O5
IUPAC name(2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione
InChI IdentifierInChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+
InChI KeyRGMADVSAJHLTDE-MFDSWNTHSA-N
Isomeric SMILESCOC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1
Average Molecular Weight366.4071
Monoisotopic Molecular Weight366.146723814
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCurcumin II, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-0911000000-db3285ccac254824f2b1Spectrum
Predicted GC-MSCurcumin II, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006w-3634900000-da50fb65b61f3f393da6Spectrum
Predicted GC-MSCurcumin II, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0519000000-f6ae22cd22d47f8761d62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0297-0911000000-74e3e8dfbac831fefdd32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-3900000000-eec37248d12fde39db3d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0219000000-c300ab67c798dbbc2dc82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0935000000-106dbbc106d375863c892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00as-1922000000-b5b41ac04407112743162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0219000000-283087f1edeae37748c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-0932000000-58086e90325b6b803bf12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5i-0921000000-205d604fc53262617ab92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-8c402a411463f91896eb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0629000000-9fcaf6f1156329d4978a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-3957000000-4714cdaa174bae30e9592021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777357
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6440133
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39610
CRC / DFC (Dictionary of Food Compounds) IDLVT05-B:LVT06-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037023
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.