14-Hydroxy-25-desoxyrollinicin
PubChem CID: 157009862
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| Compound Synonyms | 14-Hydroxy-25-desoxyrollinicin |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | HCDACRMLTKJUNU-UHFFFAOYSA-N |
| Rotatable Bond Count | 25.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | 14-Hydroxy-25-desoxyrollinicin |
| Description | 14-hydroxy-25-desoxyrollinicin is a member of the class of compounds known as annonaceous acetogenins. Annonaceous acetogenins are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. 14-hydroxy-25-desoxyrollinicin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 14-hydroxy-25-desoxyrollinicin can be found in custard apple, which makes 14-hydroxy-25-desoxyrollinicin a potential biomarker for the consumption of this food product. |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-10-13-16-19-30(39)32-21-22-33(44-32)34-23-24-35(45-34)36(41)31(40)20-17-14-11-8-9-12-15-18-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 |
| Smiles | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(C(CCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O |
| Xlogp | 8.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H66O8 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all