Dendrotrifidic acid
PubChem CID: 129695685
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| Compound Synonyms | Dendrotrifidic acid, 16R-hydroxy-octadeca-9Z,17-diene-12,14-diynoic acid, (9Z,16R)-16-hydroxyoctadeca-9,17-diene-12,14-diynoic acid, CHEBI:230641, LMFA01031034, (9Z,16R)-16-hydroxyoctadeca-9,17-dien-12,14-diynoic acid, r-(-)-16-hydroxy-cis-9,17-octadecadiene-12,14-diynoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9Z,16R)-16-hydroxyoctadeca-9,17-dien-12,14-diynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQHIHSWDBHBMOJ-MAVJXHJTSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.606 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.86 |
| Compound Name | Dendrotrifidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.651799399999999 |
| Inchi | InChI=1S/C18H24O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-3,5,17,19H,1,4,6-8,10,12,14,16H2,(H,20,21)/b5-3-/t17-/m1/s1 |
| Smiles | C=C[C@H](C#CC#CC/C=C\CCCCCCCC(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients