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5 (S) -HETE-d8

CAT: 0024-sc-221072Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-221072Size:25 µg
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CAS Number
330796-62-8

Chemical Information

5(S)-HETE-d8
CAS Number330796-62-8
PubChem CID5283153
IUPAC Name(5S,6E,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octadeuterio-5-hydroxyicosa-6,8,11,14-tetraenoic acid
Molecular FormulaC20H32O3
Molecular Weight328.5
XLogP5.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Heavy Atom Count23
Formal Charge0
Complexity392
SMILES
[2H]/C(=C(\[2H])/C/C(=C(/[2H])\C/C(=C(/[2H])\C=C(/[2H])\[C@]([2H])(CCCC(=O)O)O)/[2H])/[2H])/CCCCC
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D
InChIKey
KGIJOOYOSFUGPC-IWMWOOIASA-N
Chemical Structure
2D Structure
2D structure of 5(S)-HETE-d8
CAS: 330796-62-8
CID: 5283153
Formula: C20H32O3
MW: 328.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.5
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Exact Mass328.28535885
Monoisotopic Mass328.28535885
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity392
Isotope Atom Count8
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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