[2-hydroxy-3-[(10Z,13Z,15E)-octadeca-10,13,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID: 44575262
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL451416 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34969 |
| Iupac Name | [2-hydroxy-3-[(10Z,13Z,15E)-octadeca-10,13,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C39H64O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNJWNDPSWUOBCU-PRQTYVEHSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -2.304 |
| Rotatable Bond Count | 32.0 |
| Logd | 5.583 |
| Compound Name | [2-hydroxy-3-[(10Z,13Z,15E)-octadeca-10,13,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.475 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -8.987403200000001 |
| Inchi | InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-9,11-12,14-15,17-18,20,37,40H,3-4,10,13,16,19,21-36H2,1-2H3/b7-5+,8-6-,11-9-,14-12-,17-15-,20-18- |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C=C\CC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all