Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:35 UTC |
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Update date | 2019-11-26 03:20:09 UTC |
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Primary ID | FDB021280 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside |
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Description | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside has been detected, but not quantified in, citrus and limes (Citrus aurantiifolia). This could make kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside. |
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CAS Number | 157407-85-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C33H38O20 |
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IUPAC name | 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid |
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InChI Identifier | InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38) |
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InChI Key | KNBPTHQAIKQFMM-UHFFFAOYSA-N |
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Isomeric SMILES | CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 754.6428 |
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Monoisotopic Molecular Weight | 754.195643656 |
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Classification |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-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-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- Saccharolipid
- Flavone
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Monosaccharide
- Pyran
- Dicarboxylic acid or derivatives
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Polyol
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-000j-0092500400-3d473a74703909527a56 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Negative | splash10-0udi-0020441900-5f3a1f56c2caa9d72e88 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-1310671900-9409705b1cb2e7fc3ef6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000j-1390760100-590783d0bd7174d807ef | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1390210000-156d7e67711a6a10a19a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1901232600-2ead93e63d440afcadd4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01oy-2911521100-f4800c38411ca6c5f444 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ec-2972300000-bf84a26e7ab9f6314cca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0000090400-7e2336c5923adba87b31 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000090100-0d13622afc501040ec59 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000090000-53300f4a7ec1da2c1920 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000000900-245e86061710b9f3ffb2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udl-0000050900-f3ef4913911f3b893575 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000090100-d5b5ebc15026924a7690 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41357 |
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CRC / DFC (Dictionary of Food Compounds) ID | KRH29-Q:NPT43-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00005891 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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