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(±) 9-HODE cholesteryl ester

CAT: 0931-T35405-01Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0931-T35405-01Size:25 µg
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CAS Number
33783-76-5
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
(±) 9-HODE cholesteryl ester, initially extracted from atherosclerotic lesions, is formed through Cu2+-catalyzed oxidation of LDL. Subsequent research demonstrated that 15-LO from rabbit reticulocytes and human monocytes can metabolize cholesteryl linoleate, a major LDL component, into 9-HODE cholesteryl ester.
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)CCCCCCCC(O)\C=C\C=C/CCCCC)[C@H](C)CCCC(C)C |t:9|
Molecular Formula
C45H76O3
Molecular Weight
665.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 90471597
CAS Number33783-76-5
PubChem CID90471597
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] (10Z,12Z)-9-hydroxyoctadeca-10,12-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
CCCCC/C=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/c1-7-8-9-10-11-13-16-22-37(46)23-17-14-12-15-18-24-43(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/h11,13,16,22,25,34-35,37-42,46H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16-/t35-,37?,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
ALWABJCAEDQEGO-SOGVISAJSA-N
Chemical Structure
2D Structure
2D structure of CID 90471597
CAS: 33783-76-5
CID: 90471597
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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Alternative Products

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HY-123016A-01(±) 9-HODE cholesteryl ester
440428-01(+/-) 9-HODE cholesteryl ester
MBS3920024-019-HODE cholesteryl ester
MBS5796760(+/-)9-HODE cholesteryl ester
sc-221173A9 (S) -HODE cholesteryl ester
sc-2211719 (R) -HODE cholesteryl ester
MBS3920023-019(S)-HODE cholesteryl ester
MBS3920022-019(R)-HODE cholesteryl ester
sc-204992A(±) 13-HODE cholesteryl ester
HY-W747575-01(+/-) 13-HODE cholesteryl ester

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