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

PropertiesImage
MNX_IDMNXM35570 Image of MNXM35570
referencechebi:169898
formulaC49H86O2
global charge0
mol weight707.225
InChIKeySQHUGNAFKZZXOT-QXAJUEOOSA-N
InChIInChI=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
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=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/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 Image of MNXM35570
SMILES (mnx)[CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]/[CH:14]=[CH:15]\[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:29][C:47](=[O:50])[O:51][C@H:42]1[CH2:34][CH2:36][C@@:48]2([CH3:5])[C:41](=[CH:30][CH2:31][C@H:43]3[C@@H:45]4[CH2:33][CH2:32][C@H:44]([C@H:40]([CH3:4])[CH2:28][CH2:26][CH2:27][CH:39]([CH3:2])[CH3:3])[C@@:49]4([CH3:6])[CH2:37][CH2:35][C@@H:46]32)[CH2:38]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:169898
chebi:169898
SQHUGNAFKZZXOT-QXAJUEOOSA-N 		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
SQHUGNAFKZZXOT-QXAJUEOOSA-N 		(13Z-docosenoyl)-cholesterol
CE(22:1(13Z))
Cholesteryl (13Z-docosenoate)
Cholesteryl ester (22:1(13Z))

lipidmaps:LMST01020025
lipidmapsM:LMST01020025
SQHUGNAFKZZXOT-QXAJUEOOSA-N 		22:1 Cholesterol ester
CE 22:1
CE(22:1)
cholest-5-en-3beta-yl (13Z-docosenoate)
hmdb:HMDB0010372
SQHUGNAFKZZXOT-JWTURFAQSA-N 		CE(22:1(13Z))
(2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13Z)-docos-13-enoic acid
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13Z)-docos-13-enoate
1-(13Z-Docosenoyl)-cholesterol
1-Erucoyl-cholesterol
22:1(13Z) Cholesterol ester
CE(22:1)
CE(22:1/0:0)
CE(22:1W9/0:0)
CE(22:1n9/0:0)
Cholesterol 1-(13Z-docosenoate
Cholesterol 1-(13Z-docosenoate)
Cholesterol 1-(13Z-docosenoic acid
Cholesterol 1-(13Z-docosenoic acid)
Cholesterol 1-erucoate
Cholesterol 1-erucoic acid
Cholesterol ester(22:1)
Cholesterol ester(22:1/0:0)
Cholesterol ester(22:1W9/0:0)
Cholesterol ester(22:1n9/0:0)
Cholesteryl 1-(13Z-docosenoate
Cholesteryl 1-(13Z-docosenoate)
Cholesteryl 1-(13Z-docosenoic acid
Cholesteryl 1-(13Z-docosenoic acid)
Cholesteryl 1-erucoate
Cholesteryl 1-erucoic acid

CHEBI:88753
chebi:88753
SQHUGNAFKZZXOT-JWTURFAQSA-N 		CE(22:1(13Z))
(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 (13Z)-docos-13-enoate
1-Erucoyl-cholesterol
22:1(13Z) Cholesterol ester
CE(22:1)
CE(22:1/0:0)
CE(22:1n9/0:0)
CE(22:1w9/0:0)
Cholesterol 1-(13Z-docosenoate
Cholesterol 1-(13Z-docosenoate)
Cholesterol 1-(13Z-docosenoic acid
Cholesterol 1-(13Z-docosenoic acid)
Cholesterol 1-erucoate
Cholesterol 1-erucoic acid
Cholesterol Ester(22:1)
Cholesterol Ester(22:1/0:0)
Cholesterol Ester(22:1n9/0:0)
Cholesterol Ester(22:1w9/0:0)
Cholesteryl 1-(13Z-docosenoate
Cholesteryl 1-(13Z-docosenoate)
Cholesteryl 1-(13Z-docosenoic acid
Cholesteryl 1-(13Z-docosenoic acid)
Cholesteryl 1-erucoate
Cholesteryl 1-erucoic acid

bigg.metabolite:M01462
biggM:M01462
SQHUGNAFKZZXOT-JWTURFAQSA-N 		Cholest-5-En-3B-Yl (13Z-Docosenoate)
hmdb:HMDB0062456
SQHUGNAFKZZXOT-QXAJUEOOSA-N 		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
SQHUGNAFKZZXOT-QXAJUEOOSA-N 		cholesteryl erucate
cholesterol (13Z)-docosenoate
cholesterol erucate
cholesteryl (13Z)-docosenoate

hmdb:HMDB10372
hmdb:HMDB62456
biggM:M_M01462 		secondary/obsolete/fantasy identifier