Sagerinic acid
PubChem CID: 23760102
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| Compound Synonyms | Sagerinic acid, (+)-Sagerinic acid, SCHEMBL10005699, ACon1_001355, NCGC00180593-01, NCGC00180593-02!2-[2-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Description | Constituent of Salvia officinalis (sage). Sagerinic acid is found in tea, herbs and spices, and common sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Nih Violation | True |
| Class | Cyclobutane lignans |
| Xlogp | 3.5 |
| Superclass | Lignans, neolignans and related compounds |
| Is Pains | True |
| Molecular Formula | C36H32O16 |
| Inchi Key | SUYLTDFWHNXGDX-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | (+)-Sagerinic acid, Sagerinate, 2-(2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy)-3-(3,4-dihydroxyphenyl)propanoate |
| Compound Name | Sagerinic acid |
| Kingdom | Organic compounds |
| Exact Mass | 720.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 720.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 720.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48) |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(C2C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyclobutane lignans |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all