Rel-Solamin
PubChem CID: 11813755
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| Compound Synonyms | 138682-32-3, (2S)-4-[(13R)-13-Hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((13R)-13-Hydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one, REL-SOLAMIN, CHEMBL320753, GLXC-19136 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P03887 |
| Iupac Name | (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C35H64O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBSBTRALZZSVBA-OTUMHNDOSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.07 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.113 |
| Compound Name | Rel-Solamin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.475 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 564.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.085530400000003 |
| Inchi | InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all