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3-oxo-(8Z,11Z,14Z)-eicosatrienoyl-CoA

PropertiesImage
MNX_IDMNXM166236 Image of MNXM166236
referencechebi:71481
formulaC41H62N7O18P3S
global charge-4
mol weight1065.967
InChIKeyDJFXNRBQUUFIOS-DDQUOPDJSA-J
InChIInChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM166236
SMILES (mnx)[CH:1]1([CH:38]2[C:39]3=[C:41]([N:43]=[CH:40]2)[N:44]([NH2:47])=[N:46][N:45]=[N:42]3)[CH2:2][C@H:4]([CH2:32][CH2:25][C:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[CH:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][NH:48][O:50](=[O:49])[O:51][O:52]([O:66][PH:68][PH:69][S:70]/[O:53]=[O:54]/[O:55]/[O:56]=[O:57]\[O:58]/[O:59]=[O:60]\[O:61][O:62][O:63][O:64][OH:65])=[PH:67])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([CH2:33][C:36]([CH3:34])([CH3:35])=[CH2:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71481
chebi:71481
DJFXNRBQUUFIOS-DDQUOPDJSA-J 		3-oxo-(8Z,11Z,14Z)-eicosatrienoyl-CoA
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA(4-)
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A(4-)
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-)
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
3-oxodihomo gamma-linolenoyl-CoA(4-)

CHEBI:71539
chebi:71539
DJFXNRBQUUFIOS-DDQUOPDJSA-N 		(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A
(8Z,11Z,14Z)-3-oxoicosatrienoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-oxodihomo gamma-linolenoyl-CoA

lipidmaps:LMFA07050132
lipidmapsM:LMFA07050132
DJFXNRBQUUFIOS-DDQUOPDJSA-N 		(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 20:4
O

SLM:000000490
slm:000000490
DJFXNRBQUUFIOS-DDQUOPDJSA-J 		3-oxo-(8Z,11Z,14Z)-eicosatrienoyl-CoA

seed.compound:cpd28749
seedM:cpd28749
DJFXNRBQUUFIOS-DDQUOPDJSA-J 		3-oxo-dihomo gamma-linolenoyl-CoA
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoicosatrienoyl-CoA
3-oxodihomo gamma-linolenoyl-CoA
[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-(2-octadeca-6,9,12- trienoylsulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid

bigg.metabolite:CE4793
biggM:CE4793
vmhM:CE4793
vmhM:CE4793
vmhmetabolite:CE4793
vmhmetabolite:CE4793
DJFXNRBQUUFIOS-DDQUOPDJSA-J 		3-oxo-dihomo-gama-linolenoyl-CoA

metacyc.compound:CPD-14404
metacycM:CPD-14404
DJFXNRBQUUFIOS-DDQUOPDJSA-J 		3-oxodihomo gamma-linolenoyl-CoA
(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA
(8Z,11Z,14Z)-3-oxoicosatrienoyl-CoA

biggM:M_CE4793
seedM:M_cpd28749
vmhM:M_CE4793 		secondary/obsolete/fantasy identifier