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 |
| Heavy Atom Count | 37.0 |
| Description | Isolated from Matricaria chamomilla (German chamomile). 2'',3''-Diacetylcosmosiin is found in german camomile and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | fooddb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 1.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C25H24O12 |
| Inchi Key | RLRNEHZJFFGOEN-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2'',3''-Diacetylcosmosiin, Apigenin 7-(2'',3''-diacetylglucoside) |
| 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 |
| Compound Name | 2'',3''-Diacetylcosmosiin |
| Kingdom | Organic compounds |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:fooddb_chem_all