5-Thia-8,11,14,17-eicosatetraenoic acid
PubChem CID: 10019057
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| Compound Synonyms | CHEMBL460444, 5-thia-8,11,14,17-eicosatetraenoic acid, BDBM50242353, PD182680 |
|---|---|
| Topological Polar Surface Area | 62.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P79208, O62664 |
| Iupac Name | 4-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C19H30O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUGSAWFPXQSLMJ-LTKCOYKYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.022 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.783 |
| Compound Name | 5-Thia-8,11,14,17-eicosatetraenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.197 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.2671868 |
| Inchi | InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,13-12- |
| Smiles | CC/C=C\C/C=C\C/C=C\C/C=C\CCSCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all