Lactucin 15-oxalate
PubChem CID: 102242109
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| Compound Synonyms | Lactucin 15-oxalate, 303130-76-9, Lactucin-15-oxalate, CHEBI:90272, DTXSID801101853, NS00094057, Q27162440, {[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid, 1-[[(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-Octahydro-4-hydroxy-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl]methyl] ethanedioate |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | LMOXWYJMYLUOMS-VZLIPTOUSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | Lactucin 15-oxalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.085 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.6158034000000001 |
| Inchi | InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H16O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients