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(9Z,12Z,15Z-octadecatrienoyl)-cholesterol

PropertiesImage
MNX_IDMNXM164674 Image of MNXM164674
referencechebi:84341
formulaC45H74O2
global charge0
mol weight647.085
InChIKeyFYMCIBHUFSIWCE-WVXFKAQASA-N
InChIInChI=1S/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILESCC/C=C\C/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/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 Image of MNXM164674
SMILES (mnx)[CH3:1][CH2:7]/[CH:8]=[CH: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)4
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:84341
chebi:84341
FYMCIBHUFSIWCE-WVXFKAQASA-N 		(9Z,12Z,15Z-octadecatrienoyl)-cholesterol
(3beta)-cholest-5-en-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
18:3 Cholesteryl ester
CE(18:3(9Z,12Z,15Z))
CE(18:3)
cholesteryl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
cholesteryl linolenate

SLM:000500270
slm:000500270
FYMCIBHUFSIWCE-WVXFKAQASA-N 		(9Z,12Z,15Z-octadecatrienoyl)-cholesterol
CE(18:3(9Z,12Z,15Z))
Cholesteryl (9Z,12Z,15Z-octadecatrienoate)
Cholesteryl ester (18:3(9Z,12Z,15Z))

lipidmaps:LMST01020009
lipidmapsM:LMST01020009
FYMCIBHUFSIWCE-WVXFKAQASA-N 		18:3 Cholesterol ester
CE 18:3
CE(18:3)
cholest-5-en-3beta-yl (9Z,12Z,15Z-octadecatrienoate)

seed.compound:cpd29069
seedM:cpd29069
FYMCIBHUFSIWCE-WVXFKAQASA-N 		18:3 cholesteryl ester
18:3(9Z,12Z,15Z)-CE
CE(18:3(9Z,12Z,15Z))
CE(18:3)
cholest-5-en-3B-yl (9Z,12Z,15Z-octadecatrienoate)
cholesteryl ester 18:3

vmhM:HC02025
vmhmetabolite:HC02025
FYMCIBHUFSIWCE-WVXFKAQASA-N 		Cholest-5-En-3Beta-Yl (9Z,12Z,15Z-Octadecatrienoate)
(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,15Z)-octadeca-9,12,15-trienoate

bigg.metabolite:HC02025
biggM:HC02025
FYMCIBHUFSIWCE-JFEYJFDZSA-N 		Cholesterol-ester-ala

biggM:M_HC02025
seedM:M_cpd29069
vmhM:M_HC02025 		secondary/obsolete/fantasy identifier