Tianshic acid methyl ester
PubChem CID: 11702937
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| Compound Synonyms | tianshic acid methyl ester, Methyl (E)-8,11,12-trihydroxyoctadec-9-enoate, CHEBI:66231, Q27134773 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-8,11,12-trihydroxyoctadec-9-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C19H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAGGDCACZPJMFS-CCEZHUSRSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Tianshic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1059504000000002 |
| Inchi | InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/b15-14+ |
| Smiles | CCCCCCC(C(/C=C/C(CCCCCCC(=O)OC)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients