13-keto-9Z,11E-octadecadienoic acid
PubChem CID: 6446027
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| Compound Synonyms | 54739-30-9, (9Z,11E)-13-Oxooctadeca-9,11-dienoic acid, 13-OXO-ODE, 13-keto-9Z,11E-octadecadienoic acid, 13-Oxo-9Z,11E-octadecadienoic acid, 13-OxoODE, CHEBI:68947, 13-KODE, 13-ketooctadecadienoic acid, 13-oxo-9Z,11E-ODE, CHEMBL1378466, (9Z,11E)-13-Oxooctadeca-9,11-dienoate, (E,Z)-13-Oxo-9,11-octadecadienoic acid, 13-oxo-9Z,11E-octadecadienoicacid, 9,11-Octadecadienoic acid, 13-oxo-, (E,Z)-, 13-Ketooctadecadienoioc acid, BSPBio_001333, BML1-E02, SCHEMBL2513742, JHXAZBBVQSRKJR-BSZOFBHHSA-N, DTXSID101296867, HMS1791C15, HMS1989C15, HMS3402C15, 13-ketooctadeca-9,11-dienoic acid, Eicosanoids_13-oxoODE_C18H30O3, BDBM50045522, LMFA02000016, 13-Keto-octadeca-9Z,11E-dienoic acid, NCGC00161271-01, NCGC00161271-02, NCGC00161271-03, PD020944, DB-215109, HY-131376, CS-0133821, NS00073986, (9Z,11e)-13-oxo-9,11-octadecadienoicacid, (9z,11e)-13-oxo-octadeca-9,11-dienoic acid, 9,11-Octadecadienoic acid, 13-oxo-, (9Z,11E)-, Q27104960 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P49798, P12530, O15296, P16050, P18054, P09917, P35354 |
| Iupac Name | (9Z,11E)-13-oxooctadeca-9,11-dienoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT48 |
| Xlogp | 5.2 |
| Molecular Formula | C18H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHXAZBBVQSRKJR-BSZOFBHHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.128 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.714 |
| Compound Name | 13-keto-9Z,11E-octadecadienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.0426969999999995 |
| Inchi | InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ |
| Smiles | CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Oxyacantha (Plant) Rel Props:Source_db:npass_chem_all