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3-oxotetracosanoyl-CoA

PropertiesImage
MNX_IDMNXM1103371 Image of MNXM1103371
referencechebi:73977
formulaC45H76N7O18P3S
global charge-4
mol weight1128.123
InChIKeyJJSJTIWFKNSCHC-JBKAVQFISA-J
InChIInChI=1S/C45H80N7O18P3S/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/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t34-,38-,39-,40+,44-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCC(=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/C45H80N7O18P3S/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/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM1103371
SMILES (mnx)[C@@H: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][O:53](=[NH:52])[O:54][O:55][O:56][O:57][O:58][O:59][O:60][O:61][O:67][O:68][PH:71][PH:72][PH:73][S:74][O:69][O:70][O:62][O:63][O:64][O:65][OH:66])=[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])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73977
chebi:73977
JJSJTIWFKNSCHC-JBKAVQFISA-J 		3-oxotetracosanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}
3-keto-C24-CoA(4-)
3-ketolignoceroyl-CoA(4-)
3-ketolignoceroyl-coenzyme A(4-)
3-ketotetracosanoyl-CoA(4-)
3-ketotetracosanoyl-coenzyme A(4-)
3-oxo-C24-CoA(4-)
3-oxolignoceroyl-CoA(4-)
3-oxolignoceroyl-coenzyme A(4-)
3-oxotetracosanoyl-CoA(4-)
3-oxotetracosanoyl-coenzyme A(4-)
hmdb:HMDB0060238
JJSJTIWFKNSCHC-JBKAVQFISA-N 		3-Oxotetracosanoyl-CoA
3-Keto-C24-CoA
3-Ketotetracosanoyl-CoA
3-Ketotetracosanoyl-coenzyme A
3-Oxotetracosanoyl-coenzyme A
3-keto-C24-coa
{[(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-[(3-oxotetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd24264
seedM:cpd24264
JJSJTIWFKNSCHC-JBKAVQFISA-J 		3-oxo-lignoceroyl-CoA
3-oxotetracosanoyl-CoA

metacyc.compound:CPD-14273
metacycM:CPD-14273
JJSJTIWFKNSCHC-JBKAVQFISA-J 		3-oxolignoceroyl-CoA
3-oxotetracosanoyl-CoA

bigg.metabolite:CE2253
biggM:CE2253
SLM:000000588
slm:000000588
JJSJTIWFKNSCHC-JBKAVQFISA-J 		3-oxotetracosanoyl-CoA

CHEBI:52329
chebi:52329
JJSJTIWFKNSCHC-JBKAVQFISA-N 		3-oxotetracosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
3-keto-C24-CoA
3-ketotetracosanoyl-CoA
3-ketotetracosanoyl-coenzyme A
3-oxotetracosanoyl-coenzyme A

lipidmaps:LMFA07050255
lipidmapsM:LMFA07050255
JJSJTIWFKNSCHC-JBKAVQFISA-N 		3-oxotetracosanoyl-CoA
3-keto-C24-CoA
3-ketotetracosanoyl-CoA
3-ketotetracosanoyl-coenzyme A
3-oxotetracosanoyl-CoA
3-oxotetracosanoyl-coenzyme A
CoA 24:1
O

vmhM:CE2253
vmhM:CE2253
vmhmetabolite:CE2253
vmhmetabolite:CE2253
JJSJTIWFKNSCHC-JBKAVQFISA-J 		3-oxotetracosanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB60238
biggM:M_CE2253
seedM:M_cpd24264
vmhM:M_CE2253 		secondary/obsolete/fantasy identifier