2'',3''-Diacetylcosmosiin
PubChem CID: 73829950
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| Compound Synonyms | 2'',3''-Diacetylcosmosiin, CHEBI:176206, [3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | RLRNEHZJFFGOEN-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Substituent Name | Flavonoid-7-o-glycoside, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Acetate salt, Vinylogous acid, Secondary alcohol, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Synonyms | 2'',3''-Diacetylcosmosiin, Apigenin 7-(2'',3''-diacetylglucoside) |
| Heavy Atom Count | 37.0 |
| Compound Name | 2'',3''-Diacetylcosmosiin |
| Kingdom | Organic compounds |
| Description | Isolated from Matricaria chamomilla (German chamomile). 2'',3''-Diacetylcosmosiin is found in german camomile and herbs and spices. |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.127 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3 |
| Smiles | CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO)O |
| Xlogp | 1.1 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C25H24O12 |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:fooddb_chem_all