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3-oxo-(11Z)-eicosenoyl-CoA

PropertiesImage
MNX_IDMNXM163188 Image of MNXM163188
referencechebi:74011
formulaC41H66N7O18P3S
global charge-4
mol weight1069.999
InChIKeyASKKPQKSCFYPPP-FVLDFCIYSA-J
InChIInChI=1S/C41H70N7O18P3S/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/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1
SMILESCCCCCCCC/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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C41H70N7O18P3S/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/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b12-11-/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM163188
SMILES (mnx)[C@@H: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:53](=[O:52])[O:54][O:55][O:56][O:57][O:58][O:59][O:60]/[O:61]=[P:67]\[S:70][O:66][O:65][O:64][O:63][O:62][PH:69][PH2:68])=[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])[C@@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74011
chebi:74011
ASKKPQKSCFYPPP-FVLDFCIYSA-J 		3-oxo-(11Z)-eicosenoyl-CoA
(11Z)-3-oxoeicosa-11-enoyl-CoA(4-)
(11Z)-3-oxoicosa-11-enoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-3-oxoicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-(11Z)-eicosa-11-enoyl-CoA(4-)
3-keto-(11Z)-eicosa-11-enoyl-coenzyme A(4-)
3-keto-(11Z)-icosa-11-enoyl-CoA(4-)
3-keto-(11Z)-icosa-11-enoyl-coenzyme A(4-)
3-oxo-(11Z)-eicosa-11-enoyl-coenzyme A(4-)
3-oxo-(11Z)-icosa-11-enoyl-CoA(4-)
3-oxo-(11Z)-icosa-11-enoyl-coenzyme A(4-)

CHEBI:74037
chebi:74037
ASKKPQKSCFYPPP-FVLDFCIYSA-N 		(11Z)-3-oxoicosa-11-enoyl-CoA
(11Z)-3-ketoeicosa-11-enoyl-CoA
(11Z)-3-ketoeicosa-11-enoyl-coenzyme A
(11Z)-3-ketoicosa-11-enoyl-CoA
(11Z)-3-ketoicosa-11-enoyl-coenzyme A
(11Z)-3-oxoeicosa-11-enoyl-CoA
(11Z)-3-oxoeicosa-11-enoyl-coenzyme A
(11Z)-3-oxoicosa-11-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-3-oxoicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
3-oxo-(11Z)-eicos-11-enoyl-CoA

lipidmaps:LMFA07050092
lipidmapsM:LMFA07050092
ASKKPQKSCFYPPP-FVLDFCIYSA-N 		(11Z)-3-oxoicosa-11-enoyl-CoA
(11Z)-3-ketoeicosa-11-enoyl-CoA
(11Z)-3-ketoeicosa-11-enoyl-coenzyme A
(11Z)-3-ketoicosa-11-enoyl-CoA
(11Z)-3-ketoicosa-11-enoyl-coenzyme A
(11Z)-3-oxoeicosa-11-enoyl-CoA
(11Z)-3-oxoeicosa-11-enoyl-coenzyme A
(11Z)-3-oxoicosa-11-enoyl-coenzyme A
3-oxo-(11Z)-eicos-11-enoyl-CoA
3-oxo-11Z-eicosenoyl-CoA
CoA 20:2
O

metacyc.compound:CPD-14300
metacycM:CPD-14300
ASKKPQKSCFYPPP-FVLDFCIYSA-J 		(11Z)-3-oxoicosa-11-enoyl-CoA
(11Z)-3-oxoeicosa-11-enoyl-CoA
(11Z)-3-oxoeicosenoyl-CoA

seed.compound:cpd24280
seedM:cpd24280
ASKKPQKSCFYPPP-FVLDFCIYSA-J 		3-oxo-(11Z)-eicos-11-enoyl-CoA

SLM:000000586
slm:000000586
ASKKPQKSCFYPPP-FVLDFCIYSA-J 		3-oxo-(11Z)-eicosenoyl-CoA

bigg.metabolite:CE5144
biggM:CE5144
vmhM:CE5144
vmhM:CE5144
vmhmetabolite:CE5144
vmhmetabolite:CE5144
ASKKPQKSCFYPPP-FVLDFCIYSA-J 		3-oxo-11-cis-eicosenoyl-CoA

biggM:M_CE5144
seedM:M_cpd24280
vmhM:M_CE5144 		secondary/obsolete/fantasy identifier