MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

cholesteryl (9Z,12Z)-octadecadienoate

MNXM163777 is deprecated and here replaced by MNXM730826
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM730826
reference	chebi:41509
formula	C₄₅H₇₆O₂
global charge	0
mol weight	649.101
InChIKey	NAACPBBQTFFYQB-LJAITQKLSA-N
InChI	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
SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:25][C:43](=[O:46])[O:47][C@H:38]1[CH2:30][CH2:32][C@@:44]2([CH3:5])[C:37](=[CH:26][CH2:27][C@H:39]3[C@@H:41]4[CH2:29][CH2:28][C@H:40]([C@H:36]([CH3:4])[CH2:24][CH2:22][CH2:23][CH:35]([CH3:2])[CH3:3])[C@@:45]4([CH3:6])[CH2:33][CH2:31][C@@H:42]32)[CH2:34]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:41509 chebi:41509 NAACPBBQTFFYQB-LJAITQKLSA-N	cholesteryl (9Z,12Z)-octadecadienoate (3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate (3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate (3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate 18:2 Cholesteryl ester CE(18:2(9Z,12Z)) CE(18:2) CHOLESTERYL LINOLEATE cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate cholesteryl linoleate
SLM:000389780 slm:000389780 NAACPBBQTFFYQB-LJAITQKLSA-N	(9Z,12Z-octadecadienoyl)-cholesterol CE(18:2(9Z,12Z)) Cholesteryl (9Z,12Z-octadecadienoate) Cholesteryl ester (18:2(9Z,12Z))
lipidmaps:LMST01020008 lipidmapsM:LMST01020008 NAACPBBQTFFYQB-LJAITQKLSA-N	18:2 Cholesterol ester CE 18:2 CE(18:2) Cholesteryl linoleate cholest-5-en-3beta-yl (9Z,12Z-octadecadienoate)
bigg.metabolite:HC02024 biggM:HC02024 NAACPBBQTFFYQB-LJAITQKLSA-N	Cholesterol-ester-lin
vmhM:HC02024 vmhmetabolite:HC02024 NAACPBBQTFFYQB-LJAITQKLSA-N	Cholesterol-ester-lin (2R,5S,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 (9Z,12Z)-octadeca-9,12-dienoate
seed.compound:cpd11132 seedM:cpd11132 sabiork.compound:22685 sabiorkM:22685 kegg.compound:C15441 keggC:C15441 NAACPBBQTFFYQB-LJAITQKLSA-N	Cholesteryl linoleate (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate
metacyc.compound:CPD-21815 metacycM:CPD-21815 NAACPBBQTFFYQB-LJAITQKLSA-N	cholesteryl linoleate (3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate (Z,Z)-(3beta)-cholest-5-en-3-ol 9,12-octadecadienoate cholesterol palmitate cholesteryl (9Z,12Z)-octadecadienoate cholesteryl hexadecanoate
chebi:84337 biggM:M_HC02024 keggC:M_C15441 seedM:M_cpd11132 vmhM:M_HC02024	secondary/obsolete/fantasy identifier