4-[2-hydroxy-9-[5-[(E)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID: 131751256
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Description | Constituent of the seeds of Annona glabra (pond apple). Glabranin is found in alcoholic beverages, fruits, and sugar apple. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-9-[5-[(E)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty alcohols |
| Molecular Formula | C37H66O7 |
| Inchi Key | OOKJEMBYFZCLNC-FOWTUZBSSA-N |
| Rotatable Bond Count | 27.0 |
| Synonyms | (S)-5,7-dihydroxy-8-(3-methylbut-2-ene)flavanone, Glabranine, (S)-5,7-Dihydroxy-8-(3-methylbut-2-ene)flavanone |
| Compound Name | 4-[2-hydroxy-9-[5-[(E)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Kingdom | Organic compounds |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12+ |
| Smiles | CCCCCCCCCC/C=C/CCC(C(CCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Annonaceous acetogenins |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:fooddb_chem_all