Invert sugar
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Basic Info
| FADB-China ID | C0368 |
| Substance Name | Invert syrups |
| Substance Chinese Name | 转化糖浆 |
| Molecular Name | Invert sugar |
| Molecular Chinese Name | 转化糖 |
| 2D Structure | |
| CAS Number | 8013-17-0 |
| PubChem CID | 21924868 |
| Formula | C12H24O12 |
| IUPAC Name | 2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one |
| InChI Key | PJVXUVWGSCCGHT-UHFFFAOYSA-N |
| InChI | InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2 |
| Canonical SMILES | C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)O)O)O)O |
| Isomeric SMILES | C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(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 |
INVERT SUGAR
8013-17-0
Sugar,invert
D(+)-glucose; sorbose
SCHEMBL20361633
CTK8B4096
ANW-43878
1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal
2,3,4,5,6-pentahydroxyhexanal compound with 1,3,4,5,6-pentahydroxyhexan-2-one (1:1)
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 360.31 |
| Hydrogen Bond Donor Count | 10 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 10 |
| Complexity | 285 |
| Monoisotopic Mass | 360.12677621 |
| Exact Mass | 360.12677621 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5060 |
| Human Intestinal Absorption | HIA+ | 0.6114 |
| Caco-2 Permeability | Caco2- | 0.8877 |
| P-glycoprotein Substrate | Non-substrate | 0.6276 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9399 |
| Non-inhibitor | 0.9204 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9340 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6708 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8809 |
| CYP450 3A4 Substrate | Non-substrate | 0.7406 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8550 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9350 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8950 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9798 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9808 |
| Non-inhibitor | 0.9309 | |
| AMES Toxicity | Non AMES toxic | 0.8459 |
| Carcinogens | Non-carcinogens | 0.7983 |
| Fish Toxicity | Low FHMT | 0.7383 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9291 |
| Honey Bee Toxicity | High HBT | 0.6009 |
| Biodegradation | Ready biodegradable | 0.9277 |
| Acute Oral Toxicity | III | 0.3941 |
| Carcinogenicity (Three-class) | Non-required | 0.7552 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.8235 | LogS |
| Caco-2 Permeability | -0.5032 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5882 | LD50, mol/kg |
| Fish Toxicity | 2.5053 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9332 | 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. |