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(-) -Alkannin

CAT: 0127-BUP00097-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00097-05Size:100 mg
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CAS Number
517-88-4
Synonyms
Shikonin, Alkannin
Purity
=98%
Smiles
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Chemical Information

Alkannin

Alkannin is a hydroxy-1,4-naphthoquinone.

CAS Number517-88-4
PubChem CID72521
IUPAC Name5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Molecular FormulaC16H16O5
Molecular Weight288.29
XLogP3
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity501
SMILES
CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
InChIKey
NEZONWMXZKDMKF-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of Alkannin
CAS: 517-88-4
CID: 72521
Formula: C16H16O5
MW: 288.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.29
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass288.09977361
Monoisotopic Mass288.09977361
Topological Polar Surface Area94.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity501
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-A540128-10MGAlkannin
GTR19168231-01(-) -Alkannin
AB2945(±) -Alkannin

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