| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 04:19:53 UTC |
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| Update Date | 2016-11-09 01:20:58 UTC |
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| Accession Number | CHEM033654 |
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| Identification |
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| Common Name | 6-Hydroxykaempferol 3,6-diglucoside |
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| Class | Small Molecule |
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| Description | 6-hydroxykaempferol 3,6-diglucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 6-hydroxykaempferol 3,6-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-diglucoside can be found in safflower, which makes 6-hydroxykaempferol 3,6-diglucoside a potential biomarker for the consumption of this food product. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C27H30O17 |
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| Average Molecular Mass | 626.517 g/mol |
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| Monoisotopic Mass | 626.148 g/mol |
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| CAS Registry Number | 142674-16-6 |
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| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one |
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| Traditional Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one |
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| SMILES | OCC1OC(OC2=C(O)C3=C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)C=C2O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C27H30O17/c28-6-12-15(32)19(36)21(38)26(41-12)43-24-10(31)5-11-14(17(24)34)18(35)25(23(40-11)8-1-3-9(30)4-2-8)44-27-22(39)20(37)16(33)13(7-29)42-27/h1-5,12-13,15-16,19-22,26-34,36-39H,6-7H2 |
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| InChI Key | GIHCVNUAKOTVCJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05mk-0001904000-ae5db46b9ff5989cfda0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-0109800000-a76f97c6233fe0f6d7c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1439400000-32c31f31314198fc838b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0302839000-7322e197bf36f245907b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-1332911000-7663b67f9665ce6b44c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r7-4956400000-5acf5ecb53f11751f197 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0151186 |
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| FooDB ID | FDB020235 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 14375136 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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