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Helonioside B

CAT: 0013-GTR19232024-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232024-02Size:2 mg
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Description
Helonioside B (CAS 107647-21-2) is a natural product standard used in phytochemical research. It serves as a reference compound for analytical studies and has been investigated in vitro for its potential biological activities.
CAS Number
107647-21-2
Smiles
COc1cc (\C=C\C (=O) OC[C@H]2O[C@@] (CO) (O[C@H]3O[C@H] (COC (C) =O) [C@@H] (O) [C@H] (O) [C@H]3O) [C@@H] (OC (=O) \C=C\c3ccc (O) c (OC) c3) [C@@H]2O) ccc1O
Molecular Formula
C34H40O18
Molecular Weight
736.676
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Helonioside B

Helonioside B has been reported in Smilax china, Smilax bracteata, and Persicaria perfoliata with data available.

CAS Number107647-21-2
PubChem CID21636195
IUPAC Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC34H40O18
Molecular Weight736.7
XLogP-0.4
Topological Polar Surface Area267
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count17
Heavy Atom Count52
Formal Charge0
Complexity1240
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O
InChI
InChI=1S/C34H40O18/c1-17(36)47-14-24-28(41)30(43)31(44)33(49-24)52-34(16-35)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)29(42)25(51-34)15-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25-,28-,29-,30+,31-,32+,33-,34+/m1/s1
InChIKey
JYCVXPNFPCYFKL-LCYVLNELSA-N
Chemical Structure
2D Structure
2D structure of Helonioside B
CAS: 107647-21-2
CID: 21636195
Formula: C34H40O18
MW: 736.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight736.7
XLogP3-0.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count17
Exact Mass736.22146442
Monoisotopic Mass736.22146442
Topological Polar Surface Area267 Ų
Heavy Atom Count52
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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