Sarmentosin
PubChem CID: 5281123
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| Compound Synonyms | Sarmentosin, 71933-54-5, C08340, Nigrumin, (E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile, Sarmentosin?, 2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-, (E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile, AC1NQY28, (E)-2-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-enenitrile, (E)-2-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-but-2-enenitrile, W1890, 4-(b-D-Glucopyranosyloxy)-2-(hydroxymethyl)-2-butenenitrile, 9CI, CHEBI:9033, SCHEMBL16398227, SCHEMBL16398230, DTXSID601318121, HY-N1244, AKOS040760691, FS-8987, DA-67412, CS-0016647, E88726, Q27108224, (2E)-2-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C11H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWAYDNJCBHNWQD-JBWLPIRVSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.241 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.041 |
| Compound Name | Sarmentosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 275.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 275.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.7112066000000001 |
| Inchi | InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1 |
| Smiles | C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients