[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2E,4Z,7Z)-deca-2,4,7-trienoate
PubChem CID: 132521508
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| Compound Synonyms | CHEMBL3984495 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2E,4Z,7Z)-deca-2,4,7-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C22H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNZHTUAJHYEWHN-MGETXISNSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -1.418 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.089 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2E,4Z,7Z)-deca-2,4,7-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -1.670012400000001 |
| Inchi | InChI=1S/C22H34O12/c1-2-3-4-5-6-7-8-9-14(25)33-22-20(18(29)16(27)13(11-24)32-22)34-21-19(30)17(28)15(26)12(10-23)31-21/h3-4,6-9,12-13,15-24,26-30H,2,5,10-11H2,1H3/b4-3-,7-6-,9-8+/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1 |
| Smiles | CC/C=C\C/C=C\C=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients