Salvianolic acid K
PubChem CID: 157010000
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| Compound Synonyms | Salvianolic acid K |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | AZOCLKLJIKZOLF-FPYGCLRLSA-N |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Salvianolic acid K |
| Description | Salvianolic acid K, also known as salvianolate K, is a member of the class of compounds known as lignans, neolignans and related compounds. Lignans, neolignans and related compounds are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Salvianolic acid K is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Salvianolic acid K can be found in common sage, which makes salvianolic acid K a potential biomarker for the consumption of this food product. |
| Exact Mass | 556.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.122 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 556.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+ |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC(C(C3=CC(=C(C=C3)O)O)O)C(=O)O)O)O)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C27H24O13 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all