1-(4-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
PubChem CID: 4453
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, Dihydrohesperetin-7-O-neohesperidoside, 3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside, NHDHC, Neohesperidin DC, NHDC, MLS006011820, CHEMBL174778, SCHEMBL12749760, SCHEMBL20687088, FEMA 3811, DTXSID30860255, BCP31338, BBL027894, STL146393, AKOS005721011, E959, SMR004703494, VS-08612 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | ITVGXXMINPYUHD-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | E959, FEMA 3811, Neohesperidin DC, Neohesperidin DHC, Neohesperidine dihydrochalcone, NHDC, NHDHC, e959, Neohesperidin dihydrochalcone, Neohesperidine DC |
| Heavy Atom Count | 43.0 |
| Compound Name | 1-(4-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one |
| Kingdom | Organic compounds |
| Description | Intensely sweet, 612 times more sweet than sucrose. ADI 5 mg/kg (1987). Permitted in EU at low concs. (=10 ppm) for certain applications, e.g. low-alcohol beer. Generally recognised as safe (GRAS) in the USA. Practical use limited by slow development of taste sensation and peculiar aftertaste Neohesperidin dihydrochalcone, sometimes abbreviated to neohesperidin DC or simply NHDC, is an artificial sweetener derived from citrus., The European Union approved NHDC's use as a sweetener in 1994. It has not been approved as a sweetener in the United States. It is sometimes said that NHDC is considered a Generally Recognized as Safe flavour enhancer by the Flavour and Extract Manufacturers' Association, which is a trade group with no legal standing. NHDC has never appeared on the FDA's GRAS listing. Neohesperidin dihydrochalcone is found in sweet orange. |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one |
| Total Atom Stereocenter Count | 10.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavones |
| Taxonomy Direct Parent | Flavones |
| Molecular Formula | C28H36O15 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all