Shipped at 4°C. Store at -20°C long term. Store under desiccating conditions.
| Canonical Smiles | C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC(=O)C(=C2)C(=O)O |
|---|---|
| IUPAC Name | 7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-oxochromene-3-carboxylic acid |
| InChIKey | FYKJWPNWCJGLBP-DKQGBHPVSA-N |
| INCHI | 1S/C16H14O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H,(H,20,21)(H,22,23)/t9-,10-,11+,12-,16+/m0/s1 |
| Isomeric SMILES | C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC(=O)C(=C2)C(=O)O |
| PubChem CID | 22860349 |
| Molecular Weight | 382.282391 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Coumarin glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarin glycosides |
| Alternative Parents | Phenolic glycosides O-glucuronides O-glycosyl compounds 1-benzopyrans Pyranones and derivatives Beta hydroxy acids and derivatives Benzenoids Dicarboxylic acids and derivatives Monosaccharides Oxanes Heteroaromatic compounds Lactones Secondary alcohols Acetals Carboxylic acids Polyols Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - O-glycosyl compound - Glycosyl compound - Benzopyran - 1-benzopyran - Pyranone - Beta-hydroxy acid - Benzenoid - Pyran - Oxane - Dicarboxylic acid or derivatives - Monosaccharide - Hydroxy acid - Heteroaromatic compound - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Polyol - Carboxylic acid derivative - Carboxylic acid - Acetal - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. |
| External Descriptors | Not available |
| Solubility | Soluble in DMSO and water (pH >6) |
|---|---|
| Molecular Weight | 382.270 g/mol |
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 4 |
| Exact Mass | 382.054 Da |
| Monoisotopic Mass | 382.054 Da |
| Topological Polar Surface Area | 180.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 659.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
