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2-amino-5-oxocyclohex-1-enecarbonyl-CoA

PropertiesImage
MNX_IDMNXM732203 Image of MNXM732203
referencechebi:58410
formulaC28H39N8O18P3S
global charge-4
mol weight900.647
InChIKeyCNGNJOBQFRZLRY-TYHXJLICSA-J
InChIInChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1
MNX internals
InChI (mnx)InChI=1/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1 Image of MNXM732203
SMILES (mnx)[CH3:1][C:28]([CH3:2])([CH2:11][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:10][C@@H:17]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:39])[C@H:26]([N:36]2[CH:13]=[N:35][C:19]3=[C:23]([NH2:30])[N:33]=[CH:12][N:34]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:32][CH2:6][CH2:5][C:18](=[N:31][CH2:7][CH2:8][S:58][C:27]([C:15]1=[C:16]([NH2:29])[CH2:4][CH2:3][C:14](=[O:37])[CH2:9]1)=[O:42])[OH:38])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58410
chebi:58410
CNGNJOBQFRZLRY-TYHXJLICSA-J 		2-amino-5-oxocyclohex-1-enecarbonyl-CoA
2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)

seed.compound:cpd03076
seedM:cpd03076
CNGNJOBQFRZLRY-TYHXJLICSA-J 		2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA
2-Amino-5-oxocyclohex-1-enecarboxyl-CoA
2-amino-5-oxocyclohex-1-enecarboxyl-CoA

kegg.compound:C05165
keggC:C05165
CNGNJOBQFRZLRY-TYHXJLICSA-N 		2-Amino-5-oxocyclohex-1-enecarbonyl-CoA
2-Amino-5-oxocyclohex-1-enecarboxyl-CoA

CHEBI:18206
chebi:18206
CNGNJOBQFRZLRY-TYHXJLICSA-N 		2-amino-5-oxocyclohex-1-enecarbonyl-CoA
2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA
2-amino-5-oxo-cyclohex-1-enecarboxy-CoA
2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A
2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050174
lipidmapsM:LMFA07050174
CNGNJOBQFRZLRY-TYHXJLICSA-N 		2-amino-5-oxocyclohex-1-enecarbonyl-CoA
2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A
2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA
metacycM:2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA
CNGNJOBQFRZLRY-TYHXJLICSA-J 		2-amino-5-oxocyclohex-1-enecarboxyl-CoA

chebi:1009
chebi:11516
chebi:19464
keggC:M_C05165
seedM:M_cpd03076 		secondary/obsolete/fantasy identifier