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Leukotriene A 3 methyl ester

CAT: 0804-HY-W747562Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W747562Size:1 Each
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Description
Leukotriene A 3 methyl ester occurs from 5,8,11-eicosatrienoic acid via the 5-LO pathway.
CAS Number
83851-38-1
UNSPSC
12352005
Hazard Statement
H225-H304-H315-H336-H361-H373-H411
Target
Lipoxygenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/leukotriene-a-3-methyl-ester.html
Smiles
CCCCCCCC/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(OC)=O
Molecular Formula
C21H34O3
Molecular Weight
334.49
Precautions
P210-P233-P240-P241-P242-P243-P260-P261-P264-P271-P273-P280-P302+P352-P303+P361+P353-P304+P340-P331-P362+P364-P370+P378-P391-P403+P233-P403+P235-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

LeukotrieneA A3 methyl ester
CAS Number83851-38-1
PubChem CID134689007
IUPAC Namemethyl 4-[(2S,3S)-3-[(1E,3E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
Molecular FormulaC21H34O3
Molecular Weight334.5
XLogP6.3
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Heavy Atom Count24
Formal Charge0
Complexity409
SMILES
CCCCCCCCC=C/C=C/C=C/[C@H]1[C@@H](O1)CCCC(=O)OC
InChI
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10?,13-12+,16-14+/t19-,20-/m0/s1
InChIKey
YOAQIJHBMIIBJM-CZVBCWTGSA-N
Chemical Structure
2D Structure
2D structure of LeukotrieneA A3 methyl ester
CAS: 83851-38-1
CID: 134689007
Formula: C21H34O3
MW: 334.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.5
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Exact Mass334.25079494
Monoisotopic Mass334.25079494
Topological Polar Surface Area38.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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