Taurin
PubChem CID: 211707
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| Compound Synonyms | Taurin, Gracilin, Barrelierin, 23522-05-6, Eudesm-4-en-12-oic acid, 6-hydroxy-1-oxo-, gamma-lactone, BRN 4785228, Dibicor, 3,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione (3S-(3alpha,3aalpha,5abeta,9bbeta))-, 3E93Z2RU2H, DTXSID60946258, RSDQBPGKMDFRHH-MJVIGCOGSA-N, Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3,5,5a,7,8,9b-hexahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))-, Q1541127, 3,5a,9-trimethyl-3a,5,5a,7,8,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione, (3S,3aS,5aR,9bS)-3a,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,6(3H,4H)-dione, Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,7,8,9b-hexahydro-3,5a,9-trimethyl-, (3S,3aS,5aR,9bS)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSDQBPGKMDFRHH-MJVIGCOGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.64 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.332 |
| Compound Name | Taurin |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2426964 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@H]2OC1=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients