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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](N2C=NC3=C2N=CN=C3N)[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)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][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)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
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