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 03:09:11 UTC |
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Update Date | 2021-09-23 03:09:11 UTC |
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HMDB ID | HMDB0301863 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Apigenin 7-(6''-malonylglucoside) |
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Description | Apigenin 7-(6''-malonylglucoside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apigenin 7-(6''-malonylglucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Apigenin 7-(6''-malonylglucoside) can be found in german camomile, lupine, and parsley, which makes apigenin 7-(6''-malonylglucoside) a potential biomarker for the consumption of these food products. |
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Structure | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/t14-,18-,20+,22-,24-/m1/s1 |
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Synonyms | Value | Source |
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3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoate | Generator |
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Chemical Formula | C24H22O14 |
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Average Molecular Weight | 534.4231 |
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Monoisotopic Molecular Weight | 534.100955412 |
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IUPAC Name | 3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid |
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Traditional Name | 3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O |
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InChI Identifier | InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/t14-,18-,20+,22-,24-/m1/s1 |
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InChI Key | FIVFPODHFQLHTO-ZQIGZIPLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-4p-o-glucuronide
- 3p-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- 3-methoxychromone
- Glucuronic acid or derivatives
- O-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Hydroxy acid
- Monosaccharide
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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 | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 10V, Positive-QTOF | splash10-000i-2090450000-09c25e983f8c9e5e34e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 20V, Positive-QTOF | splash10-000i-1090100000-55ce70eecb5aa280c3b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 40V, Positive-QTOF | splash10-00kr-3490000000-c8b93231fc0143a9e5d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 10V, Negative-QTOF | splash10-0f8i-9770650000-99b99e49e5ecad6ccbca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 20V, Negative-QTOF | splash10-0f79-7690200000-98b286c5a92187baa5a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 40V, Negative-QTOF | splash10-0f80-5690000000-00fb976836807534c55f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 10V, Negative-QTOF | splash10-001i-0000090000-5b2589fb398d24ef71b0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 20V, Negative-QTOF | splash10-001i-0003190000-b1341df28350c3f5f14e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 40V, Negative-QTOF | splash10-0fyy-4309230000-ea984984c35e74d703f0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 10V, Positive-QTOF | splash10-000i-0000090000-1ab87d91566297c637a0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 20V, Positive-QTOF | splash10-000i-0000090000-08481d313cdaaa31386c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-malonylglucoside) 40V, Positive-QTOF | splash10-0uy0-2001950000-1f255a02d9551c9ef8c6 | 2021-10-21 | Wishart Lab | View Spectrum |
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