Gadelaidic acid
PubChem CID: 5460988
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| Compound Synonyms | gadelaidic acid, (E)-icos-9-enoic acid, 9E-Eicosenoic acid, 506-31-0, 9t-Eicosensaeure, Eicos-9t-ensaeure, eicos-9t-enoic acid, (E)-eicos-9-enoic acid, (9E)-icos-9-enoic acid, C20:1n-11, Eikosen-(9)-saeure-(20), trans-Delta(9)-eicosenoic acid, CHEBI:32422, Nonadecen-(10)-carbonsaeure-(1), Gadoleinsaure, SCHEMBL150978, LQJBNNIYVWPHFW-VAWYXSNFSA-N, LMFA01030700, AS-86605, Q27114927 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-icos-9-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C20H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQJBNNIYVWPHFW-VAWYXSNFSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.927 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.98 |
| Compound Name | Gadelaidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.136836400000001 |
| Inchi | InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+ |
| Smiles | CCCCCCCCCC/C=C/CCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients