Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:10:41 UTC |
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Update Date | 2016-11-09 01:19:24 UTC |
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Accession Number | CHEM032152 |
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Identification |
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Common Name | Luteolin 3'-(3''-acetylglucuronide) |
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Class | Small Molecule |
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Description | Luteolin 3'-(3''-acetylglucuronide) is found in herbs and spices. Luteolin 3'-(3''-acetylglucuronide) is isolated from Rosmarinus officinalis (rosemary). |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-4-(Acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylate | Generator |
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Chemical Formula | C23H20O13 |
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Average Molecular Mass | 504.397 g/mol |
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Monoisotopic Mass | 504.090 g/mol |
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CAS Registry Number | 160598-98-1 |
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IUPAC Name | (2S,3S,4S,5R,6S)-4-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-4-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
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SMILES | CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19+,20-,21-,23+/m0/s1 |
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InChI Key | ODVPGHBKUZXZJN-DXGJXXFVSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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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 O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-3p-o-glucuronide
- Hydroxyflavonoid
- Flavone
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenol ether
- Phenoxy compound
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyran
- Hydroxy acid
- Oxane
- Monosaccharide
- Vinylogous acid
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- 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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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9426700000-506d0c7324929cb71668 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-008l-9361147000-ecab6873a66b5cf461bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090830000-d74a3bdd3844515f82fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090100000-b07c217235595621fd41 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-0690000000-c988e31e4b1cb347c491 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0k9i-2260960000-bca146fa0ead855f6be4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-4191300000-b81889b32a8c6196cce0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-6490000000-a05a9f76027915090abd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000090000-246e296674188de6dc47 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000090000-eab20e4909bbd95e1c07 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-0709430000-d048271fdfce92f81f91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000090000-cf2d6666ed603322b884 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000090000-cf2d6666ed603322b884 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-0914160000-6de879c40e472dcb82a4 | 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 | HMDB0038808 |
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FooDB ID | FDB018233 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00004505 |
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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 | 8544266 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 10368818 |
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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 | |
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