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 02:05:52 UTC |
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Update Date | 2022-03-07 02:56:38 UTC |
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HMDB ID | HMDB0040538 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] |
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Description | Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] has been detected, but not quantified in, fats and oils. This could make kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside]. |
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Structure | C[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36?/m0/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6S)-6-{[(3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C36H36O17 |
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Average Molecular Weight | 740.6608 |
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Monoisotopic Molecular Weight | 740.195249726 |
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IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | 107190-70-5 |
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SMILES | C[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36?/m0/s1 |
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InChI Key | KAJMZANRKFVVKV-CAUJCIISSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
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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-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Disaccharide
- Benzopyran
- 1-benzopyran
- Styrene
- Pyranone
- Fatty acid ester
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Oxane
- Fatty acyl
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- 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 | |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (Non-derivatized) - 70eV, Positive | splash10-060a-9423630600-0c2504773bf50cc4c56d | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
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-[2''-(p-coumaroylglucosyl)rhamnoside] 10V, Positive-QTOF | splash10-0019-0591810400-511507a478bd7f96401f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 20V, Positive-QTOF | splash10-000i-0290200000-9be3abdec51476ac4bb5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 40V, Positive-QTOF | splash10-052r-0890100000-95558228ce8638463249 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 10V, Negative-QTOF | splash10-03ds-1943310300-76bfde2feb6f91c1baa9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 20V, Negative-QTOF | splash10-03dr-0951200100-45bc98cc0e5cabb33640 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 40V, Negative-QTOF | splash10-01p9-0950000000-7d24c6cb5d7233ad0b9a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 10V, Negative-QTOF | splash10-000i-0000000900-abdeb3a4263fcb5111a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 20V, Negative-QTOF | splash10-000i-0300000900-d48c6a873303c60e844d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 40V, Negative-QTOF | splash10-0mii-1910010200-777572937d0ccd788807 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 10V, Positive-QTOF | splash10-0006-0000000900-750f2b00bcb4b59c3e7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 20V, Positive-QTOF | splash10-0006-0000000900-5c164a9e1ca36c37f5ed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 40V, Positive-QTOF | splash10-0udl-1900001400-afff188885a4f4b90a31 | 2021-09-22 | Wishart Lab | View Spectrum |
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