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3-oxo-(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA

PropertiesImage
MNX_IDMNXM164249 Image of MNXM164249
referencechebi:71491
formulaC41H60N7O18P3S
global charge-4
mol weight1063.951
InChIKeyVVLBCJHQULSXJN-QWOXCLFSSA-J
InChIInChI=1S/C41H64N7O18P3S/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/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,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/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
SMILESCC/C=C\C/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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C41H64N7O18P3S/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/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,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)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM164249
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:6]\[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][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)5
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71491
chebi:71491
VVLBCJHQULSXJN-QWOXCLFSSA-J 		3-oxo-(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA(4-)
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A(4-)
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-)
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
hmdb:HMDB0062354
VVLBCJHQULSXJN-QWOXCLFSSA-N 		(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-coenzyme A
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-coenzyme A
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme A
3-Oxo-all-cis-eicosa-8,11,14,17-tetraenoyl-CoA
3-Oxo-all-cis-eicosa-8,11,14,17-tetraenoyl-coenzyme A
3-Oxo-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA
3-Oxo-eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd35847
seedM:cpd35847
VVLBCJHQULSXJN-QWOXCLFSSA-J 		(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA

CHEBI:71574
chebi:71574
VVLBCJHQULSXJN-QWOXCLFSSA-N 		(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050133
lipidmapsM:LMFA07050133
VVLBCJHQULSXJN-QWOXCLFSSA-N 		(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A
(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 20:5
O

metacyc.compound:CPD-17262
metacycM:CPD-17262
VVLBCJHQULSXJN-QWOXCLFSSA-J 		(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA

bigg.metabolite:CE4811
biggM:CE4811
vmhM:CE4811
vmhmetabolite:CE4811
VVLBCJHQULSXJN-QWOXCLFSSA-J 		3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA

SLM:000000495
slm:000000495
VVLBCJHQULSXJN-QWOXCLFSSA-J 		3-oxo-(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA

hmdb:HMDB62354
biggM:M_CE4811
seedM:M_cpd35847
vmhM:M_CE4811 		secondary/obsolete/fantasy identifier