3-Thia-6,9,12,15-octadecatetraenoic acid
PubChem CID: 44559940
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| Compound Synonyms | CHEMBL447250, SCHEMBL1552014, BDBM50242352, 3-thia-6,9,12,15-octadecatetraenoic acid |
|---|---|
| Topological Polar Surface Area | 62.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O62664, P79208 |
| Iupac Name | 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C17H26O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBTOOHDAHNWJDH-LTKCOYKYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.966 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.673 |
| Compound Name | 3-Thia-6,9,12,15-octadecatetraenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.165 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.165 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.061451999999999 |
| Inchi | InChI=1S/C17H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19/h3-4,6-7,9-10,12-13H,2,5,8,11,14-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-,13-12- |
| Smiles | CC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=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