Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 06:55:21 UTC |
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Update Date | 2021-09-23 06:55:21 UTC |
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HMDB ID | HMDB0302135 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hexahydrocurcumin |
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Description | Hexahydrocurcumin is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Hexahydrocurcumin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hexahydrocurcumin can be found in ginger, which makes hexahydrocurcumin a potential biomarker for the consumption of this food product. |
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Structure | COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C21H26O6/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/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H26O6 |
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Average Molecular Weight | 374.4275 |
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Monoisotopic Molecular Weight | 374.172938564 |
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IUPAC Name | 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
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Traditional Name | 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=C1 |
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InChI Identifier | InChI=1S/C21H26O6/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/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 |
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InChI Key | RSAHICAPUYTWHW-UHFFFAOYSA-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
- Gingerol
- Methoxyphenol
- Fatty alcohol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Fatty acyl
- Benzenoid
- Ketone
- Secondary alcohol
- Ether
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Hexahydrocurcumin,4TMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3165.1 | Semi standard non polar | 33892256 | Hexahydrocurcumin,4TMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2989.0 | Standard non polar | 33892256 | Hexahydrocurcumin,4TMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3427.5 | Standard polar | 33892256 | Hexahydrocurcumin,4TMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3252.3 | Semi standard non polar | 33892256 | Hexahydrocurcumin,4TMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3058.0 | Standard non polar | 33892256 | Hexahydrocurcumin,4TMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3496.0 | Standard polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4065.8 | Semi standard non polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3665.6 | Standard non polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #1 | COC1=CC(CCC(=CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3690.0 | Standard polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4157.7 | Semi standard non polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3736.4 | Standard non polar | 33892256 | Hexahydrocurcumin,4TBDMS,isomer #2 | COC1=CC(CC=C(CC(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3750.8 | Standard polar | 33892256 |
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