Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 20:43:19 UTC |
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Update Date | 2016-11-09 01:17:36 UTC |
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Accession Number | CHEM022891 |
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Identification |
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Common Name | Luteolin 7-O-diglucuronide |
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Class | Small Molecule |
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Description | Not Available |
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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 | Value | Source |
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(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
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Chemical Formula | C27H26O18 |
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Average Molecular Mass | 638.485 g/mol |
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Monoisotopic Mass | 638.112 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1 |
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InChI Key | SPWLSDULYCMRFB-VMEISIRMSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. |
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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 | Flavans |
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Direct Parent | Catechin gallates |
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Alternative Parents | |
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Substituents | - Catechin gallate
- Epigallocatechin
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- 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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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 | splash10-000j-0690805000-638c43068cc080ab9bb1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0290100000-14e292ad166438d00a26 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-1790000000-61caa25e261fd5678919 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000l-4760914000-1e5ec46b1f9beae9fb25 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3970401000-65596f97c3b0d5f49822 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-3590000000-43af70fcc67ed2ce9b81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090004000-80a4e61137f91cc1999a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-ad6070afb384abda8f3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0090000000-ad6070afb384abda8f3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090006000-82b8470e9ac8715f73b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0020-0090000000-c3ca49aca7adc52662ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0020-0090000000-68306dd5c050e9a6b46b | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0301678 |
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FooDB ID | FDB000135 |
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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 | 59696156 |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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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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