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
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| 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 |
| Heavy Atom Count | 43.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavones |
| Molecular Formula | C28H36O15 |
| 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 |
| 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 |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 612.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavones |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all