Promega
PubChem CID: 133082085
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| Compound Synonyms | Promega, MaxEPA, Marincap, Omegaven, Sonergx, Pro-Mega, EPA-PLUS, EPA 28, 308064-99-5, TG 361724 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid, (5E,8E,11E,14E,17E)-henicosa-5,8,11,14,17-pentaenoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C43H64O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZXDIHSFJORZKY-GTCDFJJPSA-N |
| Fcsp3 | 0.4418604651162791 |
| Rotatable Bond Count | 28.0 |
| Compound Name | Promega |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.48 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 644.48 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 645.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 11.0 |
| Esol | -9.7587822 |
| Inchi | InChI=1S/C22H32O2.C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24, 1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24), 4-5,7-8,10-11,13-14,16-17H,2-3,6,9,12,15,18-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-, 5-4+,8-7+,11-10+,14-13+,17-16+ |
| Smiles | CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O |
| Defined Bond Stereocenter Count | 11.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients