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Cholesteryl Docosapentaenoate

CAT: 0931-T85198-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T85198-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70110-49-5
Target
Others
Related Pathways
Others
Bioactivity
Cholesteryl docosapentaenoate, a cholesterol ester, exhibits increased levels in the liver, plasma, and skeletal muscle of acyl-CoA binding protein (ACBP) knockout mice relative to homozygous controls.
Smiles
C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCCC(C)C)C)(CC4)[H])[H])(CC=C1C[C@@H](OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CC2)[H])[H]
Molecular Formula
C49H78O2
Molecular Weight
699.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)

Cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It is functionally related to a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.

CAS Number70110-49-5
PubChem CID42608400
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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Molecular FormulaC49H78O2
Molecular Weight699.1
XLogP16
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count22
Heavy Atom Count51
Formal Charge0
Complexity1210
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
XOLZNHXNFMEUGA-DCDLNIKOSA-N
Chemical Structure
2D Structure
2D structure of cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)
CAS: 70110-49-5
CID: 42608400
Formula: C49H78O2
MW: 699.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.1
XLogP316
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count22
Exact Mass698.60018173
Monoisotopic Mass698.60018173
Topological Polar Surface Area26.3 Ų
Heavy Atom Count51
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19232243Cholesteryl Docosapentaenoate
HY-166302ACholesteryl 4,7,10,13,16-docosapentaenoate
MBS394706-01Sodium Docosapentaenoate N6
MBS394705-01Sodium Docosapentaenoate N3
HY-W009001-01Cholesteryl chloride
HY-W010800-01Cholesteryl hemisuccinate
ZCA89297-01Cholesteryl eicosapentaenoate
YCA02496-01Cholesteryl lignocerate
CAA93080Cholesteryl iodide
HY-W010695-01Cholesteryl stearate

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