Fructose
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Basic Info
| FADB-China ID | C0370 |
| Substance Name | High-fructose corn syrup |
| Substance Chinese Name | 高果糖玉米糖浆 |
| Molecular Name | Fructose |
| Molecular Chinese Name | 果糖 |
| 2D Structure | |
| CAS Number | 57-48-7 |
| PubChem CID | 5984 |
| Formula | C6H12O6 |
| IUPAC Name | (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one |
| InChI Key | BJHIKXHVCXFQLS-UYFOZJQFSA-N |
| InChI | InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 |
| Canonical SMILES | C(C(C(C(C(=O)CO)O)O)O)O |
| Isomeric SMILES | C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Increase weight or volume, Improve taste |
| Molecular Synonyms |
D-(-)-Fructose
D(-)-Fructose
53188-23-1
D-(-)-Levulose
D-Levulose
Furucton
Nevulose
Arabino-Hexulose
57-48-7
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.16 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 147 |
| Monoisotopic Mass | 180.0633881 |
| Exact Mass | 180.0633881 |
| XLogP | -3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5821 |
| Human Intestinal Absorption | HIA+ | 0.7519 |
| Caco-2 Permeability | Caco2- | 0.8899 |
| P-glycoprotein Substrate | Non-substrate | 0.6377 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9527 |
| Non-inhibitor | 0.9369 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9292 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6713 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8653 |
| CYP450 2D6 Substrate | Non-substrate | 0.8805 |
| CYP450 3A4 Substrate | Non-substrate | 0.7379 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8273 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9441 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9195 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9652 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9306 | |
| AMES Toxicity | Non AMES toxic | 0.8597 |
| Carcinogens | Non-carcinogens | 0.7946 |
| Fish Toxicity | Low FHMT | 0.8340 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9376 |
| Honey Bee Toxicity | High HBT | 0.6474 |
| Biodegradation | Ready biodegradable | 0.9130 |
| Acute Oral Toxicity | IV | 0.5013 |
| Carcinogenicity (Three-class) | Non-required | 0.7453 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 1.0000 | LogS |
| Caco-2 Permeability | -0.2951 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4430 | LD50, mol/kg |
| Fish Toxicity | 2.8187 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1985 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0090 |
| Food Image |  |
| Food Name | Honey |
| Food Chinese Name | 蜂蜜 |
| Food Type | Processed food |
| References | Determination of honey authenticity by anion-exchange liquid chromatography. |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
(3h)glucose |
T3DB |
Link |
||
INVERT SUGAR |
T3DB |
Link |
||
3-O-Methylfructose in Linear Form |
DrugBank |
Link |
||
L-xylo-hex-2-ulosonic acid |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Lessons learned from inter-laboratory studies of carbon isotope analysis of honey. | 30654973 |
| Qualitative and quantitative detection of honey adulterated with high-fructose corn syrup and maltose syrup by using near-infrared spectroscopy. | 27719903 |
| Adulteration Identification of Commercial Honey with the C-4 Sugar Content of Negative Values by an Elemental Analyzer and Liquid Chromatography Coupled to Isotope Ratio Mass Spectroscopy. | 27064147 |
| Rapid Screening of Multiclass Syrup Adulterants in Honey by Ultrahigh-Performance Liquid Chromatography/Quadrupole Time of Flight Mass Spectrometry. | 26151590 |
| Detection of honey adulteration with starch syrup by high performance liquid chromatography. | 25442605 |
| Determination of honey authenticity by anion-exchange liquid chromatography. |