Agn-PC-0jshsu
PubChem CID: 534460
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| Compound Synonyms | AGN-PC-0JSHSU, methyl docosa-6,9,12,15-tetraenoate, 17364-34-0, DTXSID30336546, 6,9,12,15-Docosatetraenoic acid methyl ester, DTXCID80287635, 6,9,12,15-docosatetraenoic methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl docosa-6,9,12,15-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C23H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABTUXHHGWUMMDY-UHFFFAOYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -5.374 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.045 |
| Compound Name | Agn-PC-0jshsu |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.660941000000001 |
| Inchi | InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3 |
| Smiles | CCCCCCC=CCC=CCC=CCC=CCCCCC(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients