TURMERIC (CURCUMA LONGA L.) (CHEM007772)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:30:03 UTC
Update Date2016-11-09 01:13:40 UTC
Accession NumberCHEM007772
Identification
Common NameTURMERIC (CURCUMA LONGA L.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC96H104O20
Average Molecular Mass1577.868 g/mol
Monoisotopic Mass1576.712 g/mol
CAS Registry Number977052-44-0
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione; (2,4-dimethylphenyl)methanol; (3E)-4-{2,2',5,5'-tetrahydroxy-4'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-4-yl}but-3-en-2-one; 2,2',5'-trihydroxy-4,4'-bis[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-carbaldehyde; 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene; 2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Traditional Name(+-)-α phellandrene; (3E)-4-{2,2',5,5'-tetrahydroxy-4'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-4-yl}but-3-en-2-one; 2,2',5'-trihydroxy-4,4'-bis[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-carbaldehyde; 2,4-dimethylbenzyl alcohol; 2-methyl-6-(4-methylphenyl)hept-2-en-4-one; curcumin
SMILESCC(C)C1CC=C(C)C=C1.CC1=CC(C)=C(CO)C=C1.CC(CC(=O)C=C(C)C)C1=CC=C(C)C=C1.[H]\C(=C(\[H])C1=CC(O)=C(C=C1O)C1=C(O)C=C(\C([H])=C(/[H])C(C)=O)C(O)=C1)C(C)=O.[H]\C(=C(\[H])C1=CC(O)=C(C=C1O)C1=C(O)C(C=O)=C(C=C1)C(\[H])=C(/[H])C(C)=O)C(C)=O.[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(O)C=C1
InChI IdentifierInChI=1S/C21H20O6.C21H18O6.C20H18O6.C15H20O.C10H16.C9H12O/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-12(23)3-5-14-7-8-16(21(27)18(14)11-22)17-10-19(25)15(9-20(17)26)6-4-13(2)24;1-11(21)3-5-13-7-19(25)15(9-17(13)23)16-10-18(24)14(8-20(16)26)6-4-12(2)22;1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14;1-8(2)10-6-4-9(3)5-7-10;1-7-3-4-9(6-10)8(2)5-7/h3-12,24-25H,13H2,1-2H3;3-11,25-27H,1-2H3;3-10,23-26H,1-2H3;5-9,13H,10H2,1-4H3;4-6,8,10H,7H2,1-3H3;3-5,10H,6H2,1-2H3/b7-3+,8-4+;2*5-3+,6-4+;;;
InChI KeyYXJQAJYHOZIUDX-IZMASWOCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentCurcuminoids
Alternative Parents
Substituents
  • Curcumin
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Biphenol
  • Hydroxycinnamic acid or derivatives
  • Biphenyl
  • P-cymene
  • Methoxyphenol
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Benzyl alcohol
  • Xylene
  • M-xylene
  • Hydroquinone
  • Benzoyl
  • Benzaldehyde
  • Phenol ether
  • Anisole
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1,3-diketone
  • Aryl-aldehyde
  • Phenol
  • Toluene
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Enone
  • Alpha,beta-unsaturated ketone
  • Vinylogous acid
  • Acryloyl-group
  • Ketone
  • Ether
  • Aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aromatic alcohol
  • Primary alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0067 g/LALOGPS
logP3.6ALOGPS
logP4.12ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.06ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity103.81 m³·mol⁻¹ChemAxon
Polarizability38.45 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-acbafa7402560fa9e01dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-acbafa7402560fa9e01dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000090000-acbafa7402560fa9e01dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-21aa40effa55bedc1f2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-21aa40effa55bedc1f2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000090000-21aa40effa55bedc1f2cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11980944
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available