Phenethyl rutinoside
PubChem CID: 14312558
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| Compound Synonyms | Phenethyl rutinoside, 2-methyl-6-[[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol, 88510-08-1, CHEBI:167920 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from Citrus unshiu (Satsuma mandarin). Phenethyl rutinoside is found in citrus and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-[[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.7 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C20H30O10 |
| Inchi Key | OKUGUNDXBGUFPA-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1,2-Hexadecanediol, 1,2-Hexadecanediol (8CI)(9CI), Cetyl glycol, Phenethyl rutinoside, 1,2-Hexadecanediol (8ci)(9ci) |
| Compound Name | Phenethyl rutinoside |
| Kingdom | Organic compounds |
| Exact Mass | 430.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all