(5Z,8Z,10E,12S,13S,14Z)-12,13-dihydroxyicosa-5,8,10,14-tetraenoic acid
PubChem CID: 163045712
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5Z,8Z,10E,12S,13S,14Z)-12,13-dihydroxyicosa-5,8,10,14-tetraenoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGXPEDOFBFGHJH-YSPKDNJDSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.407 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.719 |
| Compound Name | (5Z,8Z,10E,12S,13S,14Z)-12,13-dihydroxyicosa-5,8,10,14-tetraenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.5662264 |
| Inchi | InChI=1S/C20H32O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h6-8,10,12-13,15-16,18-19,21-22H,2-5,9,11,14,17H2,1H3,(H,23,24)/b8-6-,10-7-,15-12-,16-13+/t18-,19-/m0/s1 |
| Smiles | CCCCC/C=C\[C@@H]([C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients