11,12,13-TriHOME
PubChem CID: 5282962
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| Compound Synonyms | 11,12,13-TriHOME, 11,12,13-trihydroxy-9-octadecenoic acid, (E)-11,12,13-trihydroxyoctadec-9-enoic acid, (9Z,11R,12S,13S)-11,12,13-Trihydroxy-9-octadecenoicAcid, CHEBI:165804, LMFA02000165 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-11,12,13-trihydroxyoctadec-9-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWLVUQOGFYZQHT-JLHYYAGUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.447 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.258 |
| Compound Name | 11,12,13-TriHOME |
| 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 |
| Esol | -3.0849829999999994 |
| Inchi | InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10+ |
| Smiles | CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients