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(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA

PropertiesImage
MNX_IDMNXM1102116 Image of MNXM1102116
referencechebi:73857
formulaC45H68N7O18P3S
global charge-4
mol weight1120.059
InChIKeyWSALICWLARPULC-GJYKHRJNSA-J
InChIInChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM1102116
SMILES (mnx)[CH:1]1([CH:38]2[c:39]3[c:41]([c:44]([NH2:47])[n:46][cH:45][cH:42]3)[CH:43]=[CH:40]2)[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])[C@@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][NH:48][N:50](=[NH:49])[NH:51][N:52]([O:53][PH:73][S:74][O:70][PH:71]/[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][O:68][OH:69])=[PH:72])=[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)4
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73857
chebi:73857
WSALICWLARPULC-GJYKHRJNSA-J 		(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-)
(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

seed.compound:cpd34767
seedM:cpd34767
WSALICWLARPULC-GJYKHRJNSA-J 		(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl-CoA
(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA

metacyc.compound:CPD-17329
metacycM:CPD-17329
WSALICWLARPULC-GJYKHRJNSA-J 		(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl-CoA

lipidmaps:LMFA07050138
lipidmapsM:LMFA07050138
WSALICWLARPULC-GJYKHRJNSA-N 		(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 24:5
O

CHEBI:73874
chebi:73874
WSALICWLARPULC-GJYKHRJNSA-N 		(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
hmdb:HMDB0060229
WSALICWLARPULC-GJYKHRJNSA-J 		3-Oxo-tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

SLM:000000731
slm:000000731
WSALICWLARPULC-GJYKHRJNSA-J 		3-oxo-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA

bigg.metabolite:CE4834
biggM:CE4834
vmhM:CE4834
vmhM:CE4834
vmhmetabolite:CE4834
vmhmetabolite:CE4834
WSALICWLARPULC-GJYKHRJNSA-J 		3-oxo-tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA

hmdb:HMDB60229
biggM:M_CE4834
seedM:M_cpd34767
vmhM:M_CE4834 		secondary/obsolete/fantasy identifier