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(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA

PropertiesImage
MNX_IDMNXM1104760 Image of MNXM1104760
referencechebi:73856
formulaC43H66N7O17P3S
global charge-4
mol weight1078.022
InChIKeyLVXQCHCSSLFKLO-KPOVBLHLSA-J
InChIInChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1104760
SMILES (mnx)[CH:1]1([CH:36]2[c:37]3[c:39]([c:42]([NH2:45])[n:44][cH:43][cH:40]3)[CH:41]=[CH:38]2)[CH2:2][C@H:4]([CH2:30][CH2:23][C:29]([CH2:22][C:28]([CH2:21][CH2:15][C:17]([CH3:16])([CH3:18])[C@@H:19]([C:14]([CH2:12][CH2:10][CH2:11][C:8]([CH2:7][NH:46][NH:47][NH:48][O:52]([O:51][NH:50][NH:49][O:54][O:55]/[O:56]=[O:57]\[O:58]/[O:59]=[O:60]/[O:61]/[O:62]=[O:63]\[O:64]/[O:65]=[O:66]\[O:67][PH:68][PH:69][PH:70][SH:71])=[O:53])=[CH2:9])=[CH2:13])[CH3:20])(=[CH2:24])[CH3:25])(=[CH2:26])[CH3:27])[C@@H:5]([CH2:31][C:34]([CH3:32])([CH3:33])=[CH2:35])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)32
in models (compartimentalized) 24
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73856
chebi:73856
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-)
(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A(4-)
22:4(n-6)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
adrenyl coenzyme A(4-)
adrenyl-CoA(4-)
docosatetraenoyl-CoA(4-)

kegg.compound:C16170
keggC:C16170
LVXQCHCSSLFKLO-KPOVBLHLSA-N 		(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA

seed.compound:cpd14891
seedM:cpd14891
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl-CoA
(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
adrenoyl-CoA

SLM:000000730
slm:000000730
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA

reactome:R-ALL-2046060
reactomeM:R-ALL-2046060
CHEBI:63544
chebi:63544
LVXQCHCSSLFKLO-KPOVBLHLSA-N 		(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A
22:4(n-6)
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
7Z,10Z,13Z,16Z-docosatetraenoyl-CoA
CoA(22:4(7Z,10Z,13Z,16Z))
adrenyl coenzyme A
adrenyl-CoA
all-cis-7,10,13,16-docosatetraenoyl-CoA
docosatetraenoyl-CoA

lipidmaps:LMFA07050129
lipidmapsM:LMFA07050129
LVXQCHCSSLFKLO-KPOVBLHLSA-N 		(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
22:4(n-6)
7Z,10Z,13Z,16Z-docosatetraenoyl-CoA
CoA 22:4
CoA(22:4(7Z,10Z,13Z,16Z))
all-cis-7,10,13,16-docosatetraenoyl-CoA
docosatetraenoyl-CoA
hmdb:HMDB0062245
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		7Z,10Z,13Z,16Z-docosatetraenoyl-CoA
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

bigg.metabolite:adrncoa
biggM:adrncoa
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		Adrenyl coenzyme A
hmdb:HMDB0060208
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		Adrenyl coenzyme A
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

metacyc.compound:CPD-17323
metacycM:CPD-17323
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		adrenoyl-CoA
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl-CoA
(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA

vmhM:adrncoa
vmhM:adrncoa
vmhmetabolite:adrncoa
vmhmetabolite:adrncoa
LVXQCHCSSLFKLO-KPOVBLHLSA-J 		adrenyl coenzyme A
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(7Z,10Z,13Z,16Z)-docosa-

hmdb:HMDB60208
hmdb:HMDB62245
biggM:M_adrncoa
keggC:M_C16170
seedM:M_cpd14891
vmhM:M_adrncoa 		secondary/obsolete/fantasy identifier