1-(Hexopyranosyloxy)-4,5-dihydroxycyclopent-2-ene-1-carbonitrile
PubChem CID: 122812
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| Compound Synonyms | Gynocardin, KCS-5CA, 14332-17-3, NSC370274, 1-(hexopyranosyloxy)-4,5-dihydroxycyclopent-2-ene-1-carbonitrile, DTXSID30931818, 1-(b-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclopentene-1-carbonitrile, 8CI, NSC140698 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Description | Glucoside from Pangium edule (football fruit). Gynocardin is found in rowal and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Nih Violation | False |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -2.7 |
| Superclass | Organooxygen compounds |
| Is Pains | False |
| Subclass | Glycosyl compounds |
| Molecular Formula | C12H17NO8 |
| Inchi Key | HASDUOHKNMHNJA-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1-(b-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclopentene-1-carbonitrile, 8CI, KCS-5CA, 1-(b-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclopentene-1-carbonitrile, 8ci |
| Substituent Name | Cyanogenic glycoside, O-glycosyl compound, Oxane, Monosaccharide, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Nitrile, Carbonitrile, Ether, A, HMDB |
| Compound Name | 1-(Hexopyranosyloxy)-4,5-dihydroxycyclopent-2-ene-1-carbonitrile |
| Kingdom | Organic compounds |
| Exact Mass | 303.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 303.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 303.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2 |
| Smiles | C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyanogenic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Pangium Edule (Plant) Rel Props:Source_db:fooddb_chem_all