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3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA

PropertiesImage
MNX_IDMNXM1102114 Image of MNXM1102114
referencechebi:74427
formulaC45H68N7O18P3S
global charge-4
mol weight1120.059
InChIKeyHPMVBGKWFWCZAY-LEAJHPDKSA-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/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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/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/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM1102114
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][CH2:20][CH2:21][CH2:22][CH2:23][C:33]([CH2:28][C:36](=[O:55])[S:74][CH2:27][CH2:26][N:47]=[C:35]([CH2:24][CH2:25][N:48]=[C:43]([C@@H:40]([C:45]([CH3:2])([CH3:3])[CH2:30][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:29][C@@H:34]1[C@@H:39]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:38]([OH:56])[C@H:44]([N:52]2[CH:32]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:31][N:50]=[C:42]32)[O:68]1)[OH:57])[OH:58])[OH:54])=[O:53]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74427
chebi:74427
HPMVBGKWFWCZAY-LEAJHPDKSA-J 		3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA
(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-CoA(4-)
(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-coenzyme A(4-)
(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-)
(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}
3-keto-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-)
3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-)
3-oxo-C24:4(omega-3)-CoA(4-)
3-oxo-all-cis-(omega-3)-tetracosatetraenoyl-CoA(4-)

CHEBI:74666
chebi:74666
HPMVBGKWFWCZAY-LEAJHPDKSA-N 		(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA
(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-CoA
(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-coenzyme A
(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
3-oxo-C24:4(omega-3)-CoA
3-oxo-all-cis-(omega-3)-tetracosatetraenoyl-CoA
hmdb:HMDB0060226
HPMVBGKWFWCZAY-LEAJHPDKSA-J 		3-Oxo-tetracosa-12,15,18,21-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-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-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-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

SLM:000000783
slm:000000783
HPMVBGKWFWCZAY-LEAJHPDKSA-J 		3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA

bigg.metabolite:CE4851
biggM:CE4851
vmhM:CE4851
vmhmetabolite:CE4851
HPMVBGKWFWCZAY-LEAJHPDKSA-J 		3-oxo-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA

hmdb:HMDB60226
biggM:M_CE4851
vmhM:M_CE4851 		secondary/obsolete/fantasy identifier