(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
PubChem CID: 56842208
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| Compound Synonyms | SCHEMBL17080398, F005200000 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid, (9Z,12Z)-octadeca-9,12-dienoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C38H64O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCDMRPMKAQLWAO-PZLFCYFRSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 28.0 |
| Compound Name | (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid, (9Z,12Z)-octadeca-9,12-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.48 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.48 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -9.9786412 |
| Inchi | InChI=1S/C20H32O2.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22, 1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22), 6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-, 7-6-,10-9- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients