Sarmentosin epoxide
PubChem CID: 441472
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sarmentosin epoxide, 81907-02-0, DTXSID40331582, C08341, 2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile, 2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile, AC1L9B8A, 2-(hydroxymethyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)oxirane-2-carbonitrile, CHEBI:9034, C11H17NO8, DTXCID90282676, Q27108225 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C11H17NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGWCXJDKHMCXRL-YMGPVYFXSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.684 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.053 |
| Compound Name | Sarmentosin epoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 291.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8262128000000004 |
| Inchi | InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients