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Regaloside E

CAT: 0804-HY-N11487-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N11487-02Size:5 mg
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Description
Regaloside E is a natural product that can be isolated from Lilium longiflorum Thunb. [1].
CAS Number
123134-21-4
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/regaloside-e.html
Purity
98.73
Solubility
DMSO : ≥ 50 mg/mL
Smiles
O=C(/C=C/C1=CC=C(C(O)=C1)O)OC[C@H](COC(C)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
Molecular Formula
C20H26O12
Molecular Weight
458.41
References & Citations
[1]Munafo JP Jr, et al. Quantitative Analysis of Phenylpropanoid Glycerol Glucosides in Different Organs of Easter Lily (Lilium longiflorum Thunb.) . J Agric Food Chem. 2015 May 20;63 (19) :4836-42.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

(S)-3-Acetoxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-3-(3,4-dihydroxyphenyl)acrylate
CAS Number123134-21-4
PubChem CID171042819
IUPAC Name[(2S)-3-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC20H26O12
Molecular Weight458.4
XLogP-0.8
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity640
SMILES
CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC(=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C20H26O12/c1-10(22)29-8-12(31-20-19(28)18(27)17(26)15(7-21)32-20)9-30-16(25)5-3-11-2-4-13(23)14(24)6-11/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12-,15+,17+,18-,19+,20+/m0/s1
InChIKey
BTRIXFBTQFTXAB-SGKFEUNSSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-Acetoxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-3-(3,4-dihydroxyphenyl)acrylate
CAS: 123134-21-4
CID: 171042819
Formula: C20H26O12
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP3-0.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass458.14242626
Monoisotopic Mass458.14242626
Topological Polar Surface Area192 Ų
Heavy Atom Count32
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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