9,12,13-Trihydroxy-10-octadecenoic acid
PubChem CID: 5282966
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| Compound Synonyms | 9,12,13-Trihydroxy-10-octadecenoic acid, 29907-56-0, (E)-9,12,13-trihydroxyoctadec-10-enoic acid, 9,12,13-TriHOME(10), FA 18:1+3O, 9,12,13-Trihydroxyoctadec-10-enoic acid, Compound NP-023274, CHEMBL469617, SCHEMBL2178651, LMFA02000169, AKOS040737497, 10-Octadecenoic acid, 9,12,13-trihydroxy-, 9,12,13-trihydroxy-(e)-10-octadecenoic acid, (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Description | Found in beer and blast-resistant rice |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-9,12,13-trihydroxyoctadec-10-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDIUMSLCYIJBQC-BUHFOSPRSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.862 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.917 |
| Synonyms | (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoate, 9,12,13-Trihydroxyoctadec-10-enoic acid, 9,12,13-TODEA, 9,12,13-Trihydroxy-10-octadecenoic acid |
| Compound Name | 9,12,13-Trihydroxy-10-octadecenoic acid |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.8833829999999994 |
| Inchi | InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ |
| Smiles | CCCCCC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all