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(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA

PropertiesImage
MNX_IDMNXM145819 Image of MNXM145819
referencechebi:74012
formulaC41H64N7O18P3S
global charge-4
mol weight1067.983
InChIKeyPUWDUOCPCWFEFG-YGYQDCEASA-J
InChIInChI=1S/C41H68N7O18P3S/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/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(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-/t30-,34-,35-,36+,40-/m1/s1
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C41H68N7O18P3S/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/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM145819
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C:29]([CH2:24][C:32](=[O:51])[S:70][CH2:23][CH2:22][N:43]=[C:31]([CH2:20][CH2:21][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][C@@H:30]1[C@@H:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:34]([OH:52])[C@H:40]([N:48]2[CH:28]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:27][N:46]=[C:38]32)[O:64]1)[OH:53])[OH:54])[OH:50])=[O:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74012
chebi:74012
PUWDUOCPCWFEFG-YGYQDCEASA-J 		(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-CoA(4-)
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-coenzyme A(4-)
(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-)
(11Z,14Z)-3-oxoicosa-11,14-dienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z)-3-oxoicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-(11Z,14Z)-e icosa-11,14-dienoyl-CoA(4-)
3-keto-(11Z,14Z)-icosa-11,14-dienoyl-CoA(4-)
3-oxo-(11Z,14Z)-eicosa-11,14-dienoyl-CoA(4-)
3-oxo-(11Z,14Z)-icosa-11,14-dienoyl-coenzyme A(4-)

CHEBI:74109
chebi:74109
PUWDUOCPCWFEFG-YGYQDCEASA-N 		(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-ketoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-oxoicosa-11,14-dienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z)-3-oxoicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050094
lipidmapsM:LMFA07050094
PUWDUOCPCWFEFG-YGYQDCEASA-N 		(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-ketoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-ketoicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-coenzyme A
(11Z,14Z)-3-oxoicosa-11,14-dienoyl-coenzyme A
3-oxo-11Z,14Z-eicosadienoyl-CoA
CoA 20:3
O

seed.compound:cpd32037
seedM:cpd32037
PUWDUOCPCWFEFG-YGYQDCEASA-J 		(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA
(11Z,14Z)-3-oxoicosadienoyl-CoA

metacyc.compound:CPD-17346
metacycM:CPD-17346
PUWDUOCPCWFEFG-YGYQDCEASA-J 		(11Z,14Z)-3-oxoicosadienoyl-CoA
(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA

SLM:000000736
slm:000000736
PUWDUOCPCWFEFG-YGYQDCEASA-J 		3-oxo-(11Z,14Z)-eicosadienoyl-CoA

bigg.metabolite:CE4841
biggM:CE4841
vmhM:CE4841
vmhmetabolite:CE4841
PUWDUOCPCWFEFG-YGYQDCEASA-J 		3-oxoeicosa-cis,cis-11,14-dienoyl-CoA

biggM:M_CE4841
seedM:M_cpd32037
vmhM:M_CE4841 		secondary/obsolete/fantasy identifier