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Cholesteryl Linolenate

CAT: 0804-HY-125910-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125910-01Size:10 mg
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Description
Cholesteryl Linolenate is an endogenous metabolite.
CAS Number
2545-22-4
UNSPSC
12352211
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/cholesteryl-linolenate.html
Purity
99.90
Solubility
DMSO : < 1 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Molecular Formula
C45H74O2
Molecular Weight
647.07
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cholesteryl linolenate

Cholesteryl linolenate is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It is functionally related to an alpha-linolenic acid.

CAS Number2545-22-4
PubChem CID6436907
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,12Z,15Z)-octadeca-9,12,15-trienoate
Molecular FormulaC45H74O2
Molecular Weight647.1
XLogP15.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Heavy Atom Count47
Formal Charge0
Complexity1060
SMILES
CC/C=C\C/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
InChI
InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
FYMCIBHUFSIWCE-WVXFKAQASA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl linolenate
CAS: 2545-22-4
CID: 6436907
Formula: C45H74O2
MW: 647.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.1
XLogP315.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Exact Mass646.56888160
Monoisotopic Mass646.56888160
Topological Polar Surface Area26.3 Ų
Heavy Atom Count47
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T10807-01Cholesteryl Linolenate
GTR19190237Cholesteryl Homo-γ-Linolenate
MBS3920021-01Cholesteryl Gamma Linolenate
MBS5798794Cholesteryl Homo-gamma-Linolenate
TRC-M315700-500MGMethyl Linolenate
MBS394842-01Linolenyl Linolenate
MBS394841-01Linoleyl Linolenate
MBS393461Stearyl Linolenate
sc-394405Glycidyl linolenate
GTR19183021Ethyl linolenate

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