Trilobalicin
PubChem CID: 10371554
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| Compound Synonyms | trilobalicin, 189747-98-6, 4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Description | Constituent of Asimina triloba (pawpaw). Trilobalicin is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C35H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTBUPRVFMAYNFL-UHFFFAOYSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.786 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.49 |
| Compound Name | Trilobalicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5761126000000045 |
| Inchi | InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3 |
| Smiles | CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients