CID 54607714
PubChem CID: 54607714
Connections displayed (default: 10).
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| Compound Synonyms | 28876-11-1, NSC347123, NSC-347123 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C14H17NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LABCALMTQNDOAI-WUROQBQKSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.596 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.833 |
| Compound Name | CID 54607714 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 359.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.4463794000000007 |
| Inchi | InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6- |
| Smiles | C(C1C(C(C(C(O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campanula Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients