[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID: 162907560
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUSISCNTLUEZCN-JWRMENJJSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.205 |
| Rotatable Bond Count | 20.0 |
| Logd | 2.278 |
| Compound Name | [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8024672000000006 |
| Inchi | InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3+,7-6+,10-9-/t21-,22+,24-,25-,26+,27+/m0/s1 |
| Smiles | CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients