RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0135246 | |
|---|---|---|
| RefMet name | Cirsiliol | |
| Systematic name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 330.073955 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C17H14O7 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 24310 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 | |
| InChIKey | IMEYGBIXGJLUIS-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | COc1cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c(c1OC)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Polyketides | |
| Main Class | Flavonoids | |
| Sub Class | Flavones and Flavonols | |
| Distribution of Cirsiliol in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Cirsiliol | |
| External Links | ||
| Pubchem CID | 160237 | |
| LIPID MAPS | LMPK12111227 | |
| ChEBI ID | 3719 | |
| KEGG ID | C10033 | |
| HMDB ID | HMDB0250275 | |
| EPA CompTox | DTXCID80110398 | |
| PhytoHub DB | PHUB000878 | |
| Spectral data for Cirsiliol standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
