[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2Z,9Z)-octadeca-2,9-dienoate
PubChem CID: 46882929
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| Compound Synonyms | CHEMBL1079508 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2Z,9Z)-octadeca-2,9-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGGMEAYBEYLYDS-QBICKONLSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.91 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.094 |
| Compound Name | [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2Z,9Z)-octadeca-2,9-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.542766400000001 |
| Inchi | InChI=1S/C27H48O9/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/h9-10,16-17,21-22,24-29,31-33H,2-8,11-15,18-20H2,1H3/b10-9-,17-16-/t21-,22-,24-,25+,26-,27-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCC/C=C\C(=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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all