(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
PubChem CID: 10368818
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| Compound Synonyms | SCHEMBL829046 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | ODVPGHBKUZXZJN-DXGJXXFVSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3',4',5,7-Tetrahydroxyflavone 3'-O-(O-acetyl-b-D-glucuronopyranoside), Luteolin 3'-(acetylglucuronide), Luteolin 3'-acetylglucuronide, Luteolin 3'-O-(O-acetyl-b-D-glucuronopyranoside) |
| Heavy Atom Count | 36.0 |
| Compound Name | (2S,3S,4S,5R,6S)-4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
| Description | Isolated from Rosmarinus officinalis (rosemary). Luteolin 3'-(3''-acetylglucuronide) is found in herbs and spices and rosemary. |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19+,20-,21-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C(=O)O)O |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H20O13 |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all