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(±) 13-HODE cholesteryl ester

CAT: 0013-GTR19222661-02Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222661-02Size:50 µg
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Description
(±) 13-HODE cholesteryl ester is a lipid oxidation product initially identified in human atherosclerotic lesions. It is formed via 15-lipoxygenase (15-LO) metabolism of LDL cholesteryl linoleate or copper-catalyzed LDL oxidation. This compound is a valuable research tool for studying lipid peroxidation, inflammation, and atherosclerosis in both cellular and biochemical assays.
CAS Number
167354-91-8
Field of Research
Metabolism Research
Smiles
[H][C@@]1 (CC[C@@]2 ([H]) [C@]3 ([H]) CC=C4C[C@H] (CC[C@]4 (C) [C@@]3 ([H]) CC[C@]12C) OC (=O) CCCCCCC\C=C/C=C/C (O) CCCCC) [C@H] (C) CCCC (C) C |t:9|
Molecular Formula
C45H76O3
Molecular Weight
665.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
CAS Number167354-91-8
PubChem CID71684434
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
Molecular FormulaC45H76O3
Molecular Weight665.1
XLogP14.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count21
Heavy Atom Count48
Formal Charge0
Complexity1050
SMILES
CCCCCC(/C=C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O
InChI
InChI=1S/C45H76O3/c1-7-8-16-22-37(46)23-17-14-12-10-9-11-13-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h12,14,17,23,25,34-35,37-42,46H,7-11,13,15-16,18-22,24,26-33H2,1-6H3/b14-12-,23-17+/t35-,37?,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
RZXYPSUQZUUHPD-ZCNQQENXSA-N
Chemical Structure
2D Structure
2D structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
CAS: 167354-91-8
CID: 71684434
Formula: C45H76O3
MW: 665.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight665.1
XLogP314.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count21
Exact Mass664.57944628
Monoisotopic Mass664.57944628
Topological Polar Surface Area46.5 Ų
Heavy Atom Count48
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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