[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID: 162993851
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C45H74O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRQPXJFWQFOPFG-YLMGSDPVSA-N |
| Fcsp3 | 0.6888888888888889 |
| Logs | -1.98 |
| Rotatable Bond Count | 35.0 |
| Logd | 3.7 |
| Compound Name | [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.528 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 775.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -8.635477399999996 |
| Inchi | InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-44-42(49)39(35-46)55-45(51)43(44)50)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43-,44+,45-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Clarkeana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iris Pallasii (Plant) Rel Props:Source_db:cmaup_ingredients