Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:30:04 UTC |
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Update Date | 2016-11-09 01:13:40 UTC |
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Accession Number | CHEM007774 |
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Identification |
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Common Name | TURMERIC, OLEORESIN (CURCUMA LONGA L.) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C96H104O20 |
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Average Molecular Mass | 1577.868 g/mol |
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Monoisotopic Mass | 1576.712 g/mol |
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CAS Registry Number | 129828-29-1 |
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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 |
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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 |
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SMILES | CC(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 |
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InChI Identifier | InChI=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+;;; |
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InChI Key | YXJQAJYHOZIUDX-IZMASWOCSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Diarylheptanoids |
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Sub Class | Linear diarylheptanoids |
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Direct Parent | Curcuminoids |
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Alternative Parents | |
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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
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Molecular Framework | Not Available |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000090000-acbafa7402560fa9e01d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000090000-acbafa7402560fa9e01d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000090000-acbafa7402560fa9e01d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000090000-21aa40effa55bedc1f2c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000090000-21aa40effa55bedc1f2c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000090000-21aa40effa55bedc1f2c | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 11980944 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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