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 02:36:25 UTC |
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Update Date | 2022-03-07 02:56:49 UTC |
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HMDB ID | HMDB0040975 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] |
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Description | Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] has been detected, but not quantified in, fats and oils. This could make kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside]. |
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Structure | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O 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+ |
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Synonyms | Value | Source |
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{6-[(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 | HMDB |
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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 | {6-[(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 | {6-[(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 | Not Available |
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SMILES | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O |
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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+ |
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InChI Key | KAJMZANRKFVVKV-NYYWCZLTSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Fumonisins |
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Direct Parent | Fumonisins |
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Alternative Parents | |
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Substituents | - Fumonisin skeleton
- Fumonisin-skeleton
- Hexacarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Amino acid
- Secondary alcohol
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-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-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 10V, Positive-QTOF | splash10-0006-0000000900-750f2b00bcb4b59c3e7b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 20V, Positive-QTOF | splash10-0006-0000000900-5c164a9e1ca36c37f5ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 40V, Positive-QTOF | splash10-0udl-1900001400-afff188885a4f4b90a31 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 10V, Negative-QTOF | splash10-000i-0000000900-abdeb3a4263fcb5111a3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 20V, Negative-QTOF | splash10-000i-0300000900-d48c6a873303c60e844d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] 40V, Negative-QTOF | splash10-0mii-1910010200-777572937d0ccd788807 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB020830 |
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KNApSAcK ID | C00005884 |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 14100221 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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