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(±) -Columbianetin

CAT: 0931-T75653-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T75653-01Size:5 mg
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CAS Number
1147-29-1
Target
Others
Related Pathways
Others
Bioactivity
Columbianetin, a phytoalexin found in celery (Apium graveolens), plays a crucial role in the plant's resistance to pathogens during storage. It demonstrates significant anti-fungal and anti-inflammatory properties [1] [2].
Smiles
CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21
Molecular Formula
C14H14O4
Molecular Weight
246.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo(2,3-h)-1-benzopyran-2-one

Columbianetin is the angular furanocoumarin analogue of the linear furanocoumarin marmesin. It is a furanocoumarin and a tertiary alcohol.

CAS Number1147-29-1
PubChem CID150888
IUPAC Name8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Molecular FormulaC14H14O4
Molecular Weight246.26
XLogP1.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity387
SMILES
CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
InChI
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3
InChIKey
YRAQEMCYCSSHJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo(2,3-h)-1-benzopyran-2-one
CAS: 1147-29-1
CID: 150888
Formula: C14H14O4
MW: 246.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.26
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass246.08920892
Monoisotopic Mass246.08920892
Topological Polar Surface Area55.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T3373-01Columbianadin

Alternative Products

CatalogName
268675-01(+) -Columbianetin
MBS5758256Columbianetin
GTR19220193-01(±) -Columbianetin
TRC-C642500-250MG(+)-Columbianetin
MBS5817568(+/-)-Columbianetin
440839-01Acetyl Columbianetin
MBS5751416COLUMBIANETIN ACETATE
M38654Columbianetin b
BUP04413-01(+) -Columbianetin acetate
HY-N12968R- (-) -Columbianetin

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