Sucrose
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Basic Info
| FADB-China ID | C0369 |
| Substance Name | Maple syrup |
| Substance Chinese Name | 枫糖浆 |
| Molecular Name | Sucrose |
| Molecular Chinese Name | 蔗糖 |
| 2D Structure | |
| CAS Number | 57-50-1 |
| PubChem CID | 5988 |
| Formula | C12H22O11 |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI Key | CZMRCDWAGMRECN-UGDNZRGBSA-N |
| InChI | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
| Canonical SMILES | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
| Isomeric SMILES | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 342.3 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 5 |
| Complexity | 395 |
| Monoisotopic Mass | 342.11621152 |
| Exact Mass | 342.11621152 |
| XLogP | -3.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 9 |
| 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+ | 0.7245 |
| Human Intestinal Absorption | HIA- | 0.8682 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.6386 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8721 |
| Non-inhibitor | 0.9402 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8146 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7807 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8747 |
| CYP450 2D6 Substrate | Non-substrate | 0.8561 |
| CYP450 3A4 Substrate | Non-substrate | 0.6536 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9377 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8821 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9716 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9258 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9633 |
| Non-inhibitor | 0.8830 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9565 |
| Fish Toxicity | Low FHMT | 0.8112 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5118 |
| Honey Bee Toxicity | High HBT | 0.7352 |
| Biodegradation | Not ready biodegradable | 0.7256 |
| Acute Oral Toxicity | IV | 0.6148 |
| Carcinogenicity (Three-class) | Non-required | 0.6557 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.6858 | LogS |
| Caco-2 Permeability | -0.6117 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.0936 | LD50, mol/kg |
| Fish Toxicity | 2.4996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4984 | pIGC50, ug/L |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Sucrose, Monoallyl Ether |
FRCD |
Link |
||
Verbascose |
FRCD |
Link |
||
N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate |
DrugBank |
Link |
||
2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol |
DrugBank |
Link |
||
LEVAN |
FRCD |
Link |
||
6-Kestose |
FRCD |
Link |
||
Stachyose |
FRCD |
Link |
||
Schembl55938 |
FRCD |
Link |
||
Isomaltulose |
FRCD |
Link |
||
Nystose |
FRCD |
Link |
||
(4xi)-6-o-|A-d-threo-hexopyranosyl-d-threo-hex-2-ulofuranose |
FRCD |
Link |
||
Lactosucrose |
FRCD |
Link |
||
Melezitose |
FRCD |
Link |
||
RAFFINOSE |
FRCD |
Link |
||
.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl, allyl ethers |
FRCD |
Link |
||
.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-( 1.fwdarw.6)-O-.alpha.-D-g alactopyranosyl-(1.fwdarw.6)- |
FRCD |
Link |
||
Raffinose |
FRCD |
Link |
||
Inulin |
DrugBank |
Link |
||
1-Kestose |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| 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 |
| International multidimensional authenticity specification (IMAS) algorithm for detection of commercial pomegranate juice adulteration. | 19249817 |
| Monthly summary of articles on food fraud and adulteration |