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Regaloside A - 95%, high purity , CAS No.114420-66-5
Basic Description
Synonyms
AC-31920 | DTXSID80420045 | [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate | NSC626437 | NSC-626437 | D85205 | Regaloside A
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Glycerolipids
Subclass
Glycosylglycerols
Intermediate Tree Nodes
Glycosylmonoradylglycerols
Direct Parent
Glycosylmonoacylglycerols
Alternative Parents
Coumaric acid esters Cinnamic acid esters Coumaric acids and derivatives Hexoses O-glycosyl compounds Styrenes 1-hydroxy-2-unsubstituted benzenoids Fatty acid esters Oxanes Enoate esters Secondary alcohols Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Primary alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Glycosylmonoacylglycerol - Coumaric acid ester - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hexose monosaccharide - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Glycosyl compound - O-glycosyl compound - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Acetal - Monocarboxylic acid or derivatives - Polyol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Primary alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
INCHI
InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1
InChIKey
PADHSFRQMFRWLS-MUWVXHEGSA-N
Smiles
C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O
PubChem CID
5459131
Molecular Weight
400.38
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
400.400 g/mol
XLogP3
-1.100
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
9
Exact Mass
400.137 Da
Monoisotopic Mass
400.137 Da
Topological Polar Surface Area
166.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
505.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
5
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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F2205525