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Verbenalin

CAT: 0926-MV45062-02Size: 0.025 gDry Ice: NoHazardous: No
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CAT#:0926-MV45062-02Size:0.025 g
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CAS Number
548-37-8
MDL Number
MFCD27996262
Smiles
C[C@H]1CC (=O) [C@H]2[C@@H]1[C@@H] (OC=C2C (=O) OC) O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) O
Molecular Formula
C17H24O10
Molecular Weight
388.37 g/mol
Controlled
No

Chemical Information

Verbenalin

Verbenalin is a terpene glycoside.

CAS Number548-37-8
PubChem CID73467
IUPAC Namemethyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H24O10
Molecular Weight388.4
XLogP-1.5
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity619
SMILES
C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey
HLXRWTJXGMHOFN-XJSNKYLASA-N
Chemical Structure
2D Structure
2D structure of Verbenalin
CAS: 548-37-8
CID: 73467
Formula: C17H24O10
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP3-1.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass388.13694696
Monoisotopic Mass388.13694696
Topological Polar Surface Area152 Ų
Heavy Atom Count27
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N2014-01Verbenalin
HY-N2014RVerbenalin (Standard)
301101Verbenalin (Verbenaloside, Cornin)

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