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8 (E),10 (E),12 (Z) -Octadecatrienoic Acid

CAT: 0013-GTR19191056Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191056Size:10 mg
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Description
This conjugated linolenic acid isomer, found in Calendula officinalis seed oil, exhibits anticancer properties. It induces apoptosis and oxidative stress in colorectal cancer cell lines like Caco-2 and DLD-1 and inhibits prostaglandin biosynthesis in vitro, supporting its research in oncology and inflammation studies.
CAS Number
5204-87-5
Field of Research
Cell Biology
Smiles
CCCCC\C=C/C=C/C=C/CCCCCCC (O) =O
Molecular Formula
C18H30O2
Molecular Weight
278.436
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Calendic acid

(8E,10E,12Z)-octadecatrienoic acid is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer). It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.

CAS Number5204-87-5
PubChem CID5282818
IUPAC Name(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
Molecular FormulaC18H30O2
Molecular Weight278.4
XLogP6.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count13
Heavy Atom Count20
Formal Charge0
Complexity301
SMILES
CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
InChIKey
DQGMPXYVZZCNDQ-KBPWROHVSA-N
Chemical Structure
2D Structure
2D structure of Calendic acid
CAS: 5204-87-5
CID: 5282818
Formula: C18H30O2
MW: 278.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.4
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count13
Exact Mass278.224580195
Monoisotopic Mass278.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity301
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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