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3-oxohexacosanoyl-CoA

PropertiesImage
MNX_IDMNXM1106079 Image of MNXM1106079
referencechebi:73980
formulaC47H80N7O18P3S
global charge-4
mol weight1156.177
InChIKeyVOMUIFOBQMYJPJ-CPIGOPAHSA-J
InChIInChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t36-,40-,41-,42+,46-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1 Image of MNXM1106079
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][CH2:24][CH2:25][C:35]([CH2:30][C:38](=[O:57])[S:76][CH2:29][CH2:28][N:49]=[C:37]([CH2:26][CH2:27][N:50]=[C:45]([C@@H:42]([C:47]([CH3:2])([CH3:3])[CH2:32][O:69][P:75]([OH:66])(=[O:67])[O:72][P:74]([OH:64])(=[O:65])[O:68][CH2:31][C@@H:36]1[C@@H:41]([O:71][P:73]([OH:61])([OH:62])=[O:63])[C@@H:40]([OH:58])[C@H:46]([N:54]2[CH:34]=[N:53][C:39]3=[C:43]([NH2:48])[N:51]=[CH:33][N:52]=[C:44]32)[O:70]1)[OH:59])[OH:60])[OH:56])=[O:55]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-390241
reactomeM:R-ALL-390241
reactome:R-ALL-548797
reactomeM:R-ALL-548797
CHEBI:73980
chebi:73980
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3-oxohexacosanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}
3-ketocerotoyl-CoA(4-)
3-ketohexacosanoyl-CoA(4-)
3-ketohexacosanoyl-coenzyme A(4-)
3-oxocerotoyl-CoA(4-)
3-oxohexacosanoyl-CoA(4-)
3-oxohexacosanoyl-coenzyme A(4-)

bigg.metabolite:3ohxccoa
biggM:3ohxccoa
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3 Oxohexacosyl CoA
hmdb:HMDB0060241
VOMUIFOBQMYJPJ-CPIGOPAHSA-N 		3-Oxohexacosyl-CoA
3-Ketocerotoyl-CoA
3-Ketohexacosanoyl-CoA
3-Ketohexacosanoyl-coenzyme A
3-Oxocerotoyl-CoA
3-Oxohexacosanoyl-coenzyme A
3-oxocerotoyl-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-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

vmhM:3ohxccoa
vmhmetabolite:3ohxccoa
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3-Oxohexacosyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

vmhM:M00879
vmhmetabolite:M00879
VOMUIFOBQMYJPJ-CPIGOPAHSA-N 		3-Oxohexacosyl-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-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]p

lipidmaps:LMFA07050241
lipidmapsM:LMFA07050241
VOMUIFOBQMYJPJ-CPIGOPAHSA-N 		3-ketocerotoyl-CoA
3-ketohexacosanoyl-CoA
3-ketohexacosanoyl-coenzyme A
3-oxocerotoyl-CoA
3-oxohexacosanoyl-CoA
3-oxohexacosanoyl-coenzyme A
CoA 26:1
O

seed.compound:cpd24265
seedM:cpd24265
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3-oxo-cerotoyl-CoA
3-oxohexacosanoyl-CoA

metacyc.compound:CPD-14274
metacycM:CPD-14274
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3-oxocerotoyl-CoA
3-oxohexacosanoyl-CoA

SLM:000000589
slm:000000589
VOMUIFOBQMYJPJ-CPIGOPAHSA-J 		3-oxohexacosanoyl-CoA

CHEBI:52977
chebi:52977
VOMUIFOBQMYJPJ-CPIGOPAHSA-N 		3-oxohexacosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
3-ketocerotoyl-CoA
3-ketohexacosanoyl-CoA
3-ketohexacosanoyl-coenzyme A
3-oxocerotoyl-CoA
3-oxohexacosanoyl-coenzyme A

hmdb:HMDB60241
chebi:52370
chebi:52959
biggM:M_3ohxccoa
seedM:M_cpd24265
vmhM:M_3ohxccoa
vmhM:M_M00879 		secondary/obsolete/fantasy identifier