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Ligustilide

CAT: 0931-T5S1287-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T5S1287-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4431-01-0
Target
Autophagy, Apoptosis
Related Pathways
Autophagy, Apoptosis
Purity
0.9997
Bioactivity
3-Butylidene-4,5-dihydrophthalide is an effective constituent extracted from Angelica sinensis.
Smiles
CCC1(C)C2OC(=O)C3C=CCCC123
Molecular Formula
C12H14O2
Molecular Weight
190.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ligustilide

(Z)-ligustilide is a butenolide. It has a role as a metabolite.

CAS Number4431-01-0
PubChem CID5319022
IUPAC Name(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
Molecular FormulaC12H14O2
Molecular Weight190.24
XLogP2.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity345
SMILES
CCC/C=C\1/C2=C(C=CCC2)C(=O)O1
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
InChIKey
IQVQXVFMNOFTMU-FLIBITNWSA-N
Chemical Structure
2D Structure
2D structure of Ligustilide
CAS: 4431-01-0
CID: 5319022
Formula: C12H14O2
MW: 190.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight190.24
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass190.099379685
Monoisotopic Mass190.099379685
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity345
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3608549-01Ligustilide
GTR19154932-01Ligustilide A

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