9,10,13-Trihydroxy-11-octadecenoic acid
PubChem CID: 5282965
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| Compound Synonyms | 9,10,13-Trihydroxy-11-octadecenoic acid, 29907-57-1, 9,10,13-TriHOME, (E)-9,10,13-Trihydroxy-11-octadecenoic acid, (E)-9,10,13-trihydroxyoctadec-11-enoic acid, 9,10,13-TriHOME(11), (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid, 185253-41-2, 11-Octadecenoic acid, 9,10,13-trihydroxy-, (11E)-, 9,10,13-Trihydroxyoctadec-11-enoic acid, 9,10,13-3OHC18A, SCHEMBL1134687, CHEBI:34499, DTXSID90904326, LMFA02000168, (11E)-9,10,13-trihydroxyoctadecenoic acid, 11-Octadecenoic acid, 9,10,13-trihydroxy-, (E)-, Q27116111 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-9,10,13-trihydroxyoctadec-11-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTVFQBIHLSPEGQ-BUHFOSPRSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.862 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.917 |
| Compound Name | 9,10,13-Trihydroxy-11-octadecenoic 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8833829999999994 |
| Inchi | InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(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 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all