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 17:29:19 UTC |
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Update Date | 2022-03-07 02:52:06 UTC |
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HMDB ID | HMDB0029269 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside |
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Description | Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside. |
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Structure | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)60-15-26-31(52)35(56)40(67-42-37(58)34(55)30(51)25(14-45)64-42)43(65-26)66-39-32(53)28-21(48)11-19(61-41-36(57)33(54)29(50)24(13-44)63-41)12-23(28)62-38(39)17-4-6-18(46)7-5-17/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,37-,40-,41-,42+,43-/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6R)-3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | HMDB |
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Chemical Formula | C43H48O24 |
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Average Molecular Weight | 948.8268 |
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Monoisotopic Molecular Weight | 948.253552464 |
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IUPAC Name | [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=CC=C1O |
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InChI Identifier | InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)60-15-26-31(52)35(56)40(67-42-37(58)34(55)30(51)25(14-45)64-42)43(65-26)66-39-32(53)28-21(48)11-19(61-41-36(57)33(54)29(50)24(13-44)63-41)12-23(28)62-38(39)17-4-6-18(46)7-5-17/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,37-,40-,41-,42+,43-/m1/s1 |
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InChI Key | IZYVWRVNTCGCKC-YDGQQEEZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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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 3-O-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid 3-o-6-p-coumaroyl-glycoside
- Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- Disaccharide
- O-glycosyl compound
- Chromone
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Styrene
- Anisole
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Fatty acyl
- Oxane
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- 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 | 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 - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 10V, Positive-QTOF | splash10-00m1-0320622905-8629aedaaaf96a31a9f5 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 20V, Positive-QTOF | splash10-000i-0490627601-2b5aa8f337eb7c4e92ae | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 40V, Positive-QTOF | splash10-0079-0391205201-89d418299c1054738fbe | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 10V, Negative-QTOF | splash10-004m-0900201404-ddaaefaf7e2aaa6aae44 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 20V, Negative-QTOF | splash10-004i-0910210202-7e6ff978ab9345719af5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 40V, Negative-QTOF | splash10-004l-1941202010-48f0dd63ddb5da4d2f64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 10V, Positive-QTOF | splash10-000j-0000000904-a57b28752a8a9e596481 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 20V, Positive-QTOF | splash10-000i-0000000901-bd91de5fc33a1ff8068c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 40V, Positive-QTOF | splash10-000i-0000000900-955c47afe51e8b906a34 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 10V, Negative-QTOF | splash10-0002-0000000009-c922e1d4b1e238d9f746 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 20V, Negative-QTOF | splash10-0002-0000000509-bb929158f28f0819590d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-feruloyl-sophoroside 7-O-glucoside 40V, Negative-QTOF | splash10-000i-0000000901-42ff6f17cb9ee9a3ea60 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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