(+)-Protolichesteric Acid
PubChem CID: 65078
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| Compound Synonyms | Protolichesterinic acid, (+)-Protolichesteric Acid, NSC 5900, SCHEMBL6429273, SCHEMBL7913878, trans-(+)-Tetrahydro-4-methylene-5-oxo-2-tridecyl-3-furancarboxylic aid, 3-Furancarboxylic aid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, trans-(+)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C19H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZYZDHVPSZCEEP-SJORKVTESA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.641 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.579 |
| Compound Name | (+)-Protolichesteric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9770086 |
| Inchi | InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients