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5 (S),6 (S) -DiHETE

CAT: 0024-sc-205153ASize: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-205153ASize:50 µg
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CAS Number
82948-87-6

Chemical Information

5S,6S-DiHETE

(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It is functionally related to an icosa-7,9,11,14-tetraenoic acid.

CAS Number82948-87-6
PubChem CID5283161
IUPAC Name(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
Molecular FormulaC20H32O4
Molecular Weight336.5
XLogP4.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Heavy Atom Count24
Formal Charge0
Complexity421
SMILES
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChIKey
UVZBUUTTYHTDRR-WAQVJNLQSA-N
Chemical Structure
2D Structure
2D structure of 5S,6S-DiHETE
CAS: 82948-87-6
CID: 5283161
Formula: C20H32O4
MW: 336.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Exact Mass336.23005950
Monoisotopic Mass336.23005950
Topological Polar Surface Area77.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity421
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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