Tianshic acid
PubChem CID: 5321949
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| Compound Synonyms | Tianshic acid, CHEBI:66230, (E)-8,11,12-trihydroxyoctadec-9-enoic acid, (9E)-8,11,12-trihydroxyoctadec-9-enoic acid, CHEMBL2271639, Q27134771, (8R,9E,11S,12R)-8,11,12-Trihydroxyoctadec-9-enoate, 292039-79-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CCCCCCCC/C=C/CCCCCCCC=O)O))))))))O))))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-8,11,12-trihydroxyoctadec-9-enoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFCZLXRIKFCQFU-BUHFOSPRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 15.0 |
| Synonyms | tianshic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CO |
| Compound Name | Tianshic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8833829999999994 |
| Inchi | InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ |
| Smiles | CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18619265 - 2. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all