plakortide F free acid
PubChem CID: 46879407
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| Compound Synonyms | plakortide F free acid, CHEBI:78769, Plakortide F Acid, plakortide F (free acid), CHEMBL1081731, Q27147949, {(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid, {(3S,4S,6S)-4,6-Diethyl-6-[4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid, 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCBAKIPOBYUWOG-QIKPMYDRSA-N |
| Fcsp3 | 0.85 |
| Logs | -5.089 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.623 |
| Compound Name | plakortide F free acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7846248000000005 |
| Inchi | InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1 |
| Smiles | CC/C=C/C(CC)CCC[C@]1(C[C@@H]([C@@H](OO1)CC(=O)O)CC)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all