CLL

CHOLESTERYL LINOLEATE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where CLL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	123
Chiral Atom Count	8
Bond Count	126
Aromatic Bond Count	0

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Chemical Component Summary
Name	CHOLESTERYL LINOLEATE
Systematic Name (OpenEye OEToolkits)	[(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)-octadeca-9,12-dienoate
Formula	C₄₅ H₇₆ O₂
Molecular Weight	649.084
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/C\C=C/CCCCC
SMILES	CACTVS	3.341	CCCCCC=CCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Canonical SMILES	CACTVS	3.341	CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	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
InChI	InChI	1.03	InChI=1S/C45H76O2/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/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey	InChI	1.03	NAACPBBQTFFYQB-LJAITQKLSA-N

Drug Info: DrugBank

DrugBank ID	DB02092
Name	Cholesteryl Linoleate
Groups	experimental
Synonyms	CE(18:2(9Z,12Z)) cholesteryl (9Z,12Z-octadecadienoate) Cholesteryl Linoleate cholest-5-en-3β-yl (Z,Z)-octadeca-9,12-dienoate (3β)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate CE(18:2) 18:2 Cholesteryl ester (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate (3β)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate
Categories	Cholestanes Cholestenes Fused-Ring Compounds Lipids Membrane Lipids Steroids Sterols
CAS number	604-33-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Lipase 3	MKLALALSLIASVAAAPTAKLANGDTITGLNAIINEAFLGIPFAEPPVGN...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682