Subergorgic Acid
PubChem CID: 11054000
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| Compound Synonyms | Subergorgic acid, (1S,2R,5S,8S,9R)-2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid, Subergorgate, (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo(6.3.0.01,5)undec-3-ene-3-carboxylic acid, (3R,3aS,5aS,8R,8aS)-3,5a,8-trimethyl-1-oxo-2,3,3a,4,5,8-hexahydrocyclopenta(h)pentalene-7-carboxylic acid, (3R,3aS,5aS,8R,8aS)-3,5a,8-trimethyl-1-oxo-2,3,3a,4,5,8-hexahydrocyclopenta[h]pentalene-7-carboxylic acid, CHEMBL453238, (1R,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo(6.3.0.01,5)undec-3-ene-3-carboxylic acid, (1R,2S,5R,8R,9S)-2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFKSRWRSZVCLFJ-VDHTUSMASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.46 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.426 |
| Compound Name | Subergorgic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8948963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@]23[C@H]1CC[C@]2(C=C([C@@H]3C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all