| Pubchem Sid | 504766109 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766109 |
| Canonical Smiles | C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2] |
| IUPAC Name | calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate |
| InChIKey | RHEMCSSAABKPLI-SQCCMBKESA-L |
| INCHI | 1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;/m11./s1 |
| Isomeric SMILES | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2] |
| Alternate CAS | 110638-68-1 |
| PubChem CID | 11170166 |
| Molecular Weight | 754.65(as Anhydrous) |
| Reaxy-Rn | 3834794 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
| Alternative Parents | Disaccharides O-glycosyl compounds Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Sugar acids and derivatives Beta hydroxy acids and derivatives Heterocyclic fatty acids Hydroxy fatty acids Oxanes Secondary alcohols Carboxylic acid salts Acetals Polyols Carboxylic acids Oxacyclic compounds Organic calcium salts Monocarboxylic acids and derivatives Organic zwitterions Hydrocarbon derivatives Organic oxides Carbonyl compounds Primary alcohols |
| Molecular Framework | Not available |
| Substituents | Fatty acyl glycoside of mono- or disaccharide - Gluconic_acid - Disaccharide - Glycosyl compound - O-glycosyl compound - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Heterocyclic fatty acid - Hydroxy fatty acid - Fatty acid - Hydroxy acid - Oxane - Carboxylic acid salt - Secondary alcohol - Polyol - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Acetal - Organooxygen compound - Organic oxygen compound - Alcohol - Organic salt - Organic oxide - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Primary alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
| External Descriptors | Not available |
| Specific Rotation[α] | 24° (C=6,H2O) |
|---|---|
| Molecular Weight | 754.700 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 16 |
| Hydrogen Bond Acceptor Count | 24 |
| Rotatable Bond Count | 14 |
| Exact Mass | 754.169 Da |
| Monoisotopic Mass | 754.169 Da |
| Topological Polar Surface Area | 441.000 Ų |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Complexity | 400.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 18 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
E1923013