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cholest-5-en-3b-yl (13Z-docosenoate)

Properties

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Occurences in reactions

MNX_ID

MNXM35570

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₄₉H₈₆O₂

charge

mass

706.66278

reference

chebi:169898

InChIKey

SQHUGNAFKZZXOT-QXAJUEOOSA-N

InChI

InChI=1S/C49H86O2/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/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:169898 chebi:169898	cholest-5-en-3b-yl (13Z-docosenoate) [(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] (Z)-docos-13-enoate
SLM:000500293 slm:000500293	(13Z-docosenoyl)-cholesterol CE(22:1(13Z)) Cholesteryl (13Z-docosenoate) Cholesteryl ester (22:1(13Z))
lipidmaps:LMST01020025 lipidmapsM:LMST01020025	22:1 Cholesterol ester CE 22:1 CE(22:1) cholest-5-en-3b-yl (13Z-docosenoate)
hmdb:HMDB0062456	cholest-5-en-3b-yl (13Z-docosenoate) (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (13Z)-docos-13-enoate Cholest-5-en-3b-yl (13Z-docosenoic acid)
metacyc.compound:CPD-21819 metacycM:CPD-21819	cholesteryl erucate cholesterol (13Z)-docosenoate cholesterol erucate cholesteryl (13Z)-docosenoate
hmdb:HMDB62456	secondary/obsolete/fantasy identifier