Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:07:01 UTC |
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Update Date | 2022-03-07 02:56:16 UTC |
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HMDB ID | HMDB0039611 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Curcumin I |
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Description | Curcumin I 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 I has been detected, but not quantified in, herbs and spices. This could make curcumin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Curcumin I. |
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Structure | COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+ |
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Synonyms | Not Available |
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Chemical Formula | C23H24O6 |
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Average Molecular Weight | 396.4331 |
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Monoisotopic Molecular Weight | 396.1572885 |
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IUPAC Name | (2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione |
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Traditional Name | (2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione |
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CAS Registry Number | 91884-86-5 |
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SMILES | COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1 |
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InChI Identifier | InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+ |
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InChI Key | COTOOGZUELSHJZ-KYPMKJFLSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Curcumin I,1TMS,isomer #1 | COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3463.3 | Semi standard non polar | 33892256 | Curcumin I,1TMS,isomer #2 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3463.3 | Semi standard non polar | 33892256 | Curcumin I,1TMS,isomer #3 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3795.9 | Semi standard non polar | 33892256 | Curcumin I,1TMS,isomer #4 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3795.9 | Semi standard non polar | 33892256 | Curcumin I,2TMS,isomer #1 | COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C | 3420.9 | Semi standard non polar | 33892256 | Curcumin I,2TMS,isomer #2 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3735.1 | Semi standard non polar | 33892256 | Curcumin I,2TMS,isomer #3 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3736.1 | Semi standard non polar | 33892256 | Curcumin I,2TMS,isomer #4 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3735.1 | Semi standard non polar | 33892256 | Curcumin I,2TMS,isomer #5 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3736.1 | Semi standard non polar | 33892256 | Curcumin I,3TMS,isomer #1 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3723.0 | Semi standard non polar | 33892256 | Curcumin I,3TMS,isomer #1 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3444.5 | Standard non polar | 33892256 | Curcumin I,3TMS,isomer #2 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3723.0 | Semi standard non polar | 33892256 | Curcumin I,3TMS,isomer #2 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3444.5 | Standard non polar | 33892256 | Curcumin I,1TBDMS,isomer #1 | COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3739.4 | Semi standard non polar | 33892256 | Curcumin I,1TBDMS,isomer #2 | COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3739.4 | Semi standard non polar | 33892256 | Curcumin I,1TBDMS,isomer #3 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4048.4 | Semi standard non polar | 33892256 | Curcumin I,1TBDMS,isomer #4 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4048.4 | Semi standard non polar | 33892256 | Curcumin I,2TBDMS,isomer #1 | COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3899.8 | Semi standard non polar | 33892256 | Curcumin I,2TBDMS,isomer #2 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4224.3 | Semi standard non polar | 33892256 | Curcumin I,2TBDMS,isomer #3 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4225.3 | Semi standard non polar | 33892256 | Curcumin I,2TBDMS,isomer #4 | COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4224.3 | Semi standard non polar | 33892256 | Curcumin I,2TBDMS,isomer #5 | COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4225.3 | Semi standard non polar | 33892256 | Curcumin I,3TBDMS,isomer #1 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4375.4 | Semi standard non polar | 33892256 | Curcumin I,3TBDMS,isomer #1 | COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4027.7 | Standard non polar | 33892256 | Curcumin I,3TBDMS,isomer #2 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4375.4 | Semi standard non polar | 33892256 | Curcumin I,3TBDMS,isomer #2 | COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4027.7 | Standard non polar | 33892256 |
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