Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:39:31 UTC |
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Update Date | 2022-03-07 02:54:13 UTC |
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HMDB ID | HMDB0034753 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) |
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Description | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) has been detected, but not quantified in, herbs and spices. This could make 7-hydroxybutylidenephthalide 7-(6-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside). |
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Structure | CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+ |
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Synonyms | Value | Source |
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3-[(6-{[(1E)-1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate | Generator |
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Chemical Formula | C21H24O11 |
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Average Molecular Weight | 452.4087 |
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Monoisotopic Molecular Weight | 452.13186161 |
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IUPAC Name | 3-[(6-{[(1E)-1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid |
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Traditional Name | 3-[(6-{[(1E)-1-butylidene-3-oxo-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid |
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CAS Registry Number | 240823-20-5 |
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SMILES | CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+ |
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InChI Key | CCRZCLUIQCKUKD-IZZDOVSWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- O-glycosyl compound
- Isobenzofuranone
- Isocoumaran
- Tricarboxylic acid or derivatives
- Monosaccharide
- Benzenoid
- 1,3-dicarbonyl compound
- Oxane
- Enol ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=CC=C12 | 3560.7 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=CC=C12 | 3588.5 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=CC=C12 | 3577.4 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=CC=C12 | 3593.9 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=CC=C12 | 3529.1 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=CC=C12 | 3530.4 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=CC=C12 | 3529.6 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C12 | 3590.0 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #5 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C12 | 3612.7 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TMS,isomer #6 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12 | 3594.7 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C12 | 3533.4 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C12 | 3565.2 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12 | 3531.3 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12 | 3622.2 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),4TMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12 | 3545.5 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TBDMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=CC=C12 | 3811.2 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TBDMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C12 | 3830.4 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TBDMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12 | 3829.7 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),1TBDMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 3832.2 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C12 | 4007.0 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12 | 4012.3 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4003.6 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12 | 4036.8 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #5 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4047.5 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),2TBDMS,isomer #6 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4036.2 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TBDMS,isomer #1 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12 | 4228.6 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TBDMS,isomer #2 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4250.3 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TBDMS,isomer #3 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4225.5 | Semi standard non polar | 33892256 | 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside),3TBDMS,isomer #4 | CCC/C=C1/OC(=O)C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12 | 4261.1 | Semi standard non polar | 33892256 |
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