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2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA

MNXM6723 is deprecated and here replaced by MNXM1372008
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372008 Image of MNXM1372008
referencechebi:76527
formulaC28H40N7O19P3S
global charge-4
mol weight903.647
InChIKeyXUJOIUADEGVEIA-SOAMHPODSA-J
InChIInChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,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)C1C(=O)CCCC1O
MNX internals
InChI (mnx)InChI=1/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1 Image of MNXM1372008
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:16]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:39])[C@H:26]([N:35]2[CH:13]=[N:34][C:19]3=[C:23]([NH2:29])[N:32]=[CH:12][N:33]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:31][CH2:7][CH2:6][C:17](=[N:30][CH2:8][CH2:9][S:58][C:27]([CH:18]1[CH:14]([OH:36])[CH2:4][CH2:3][CH2:5][C:15]1=[O:37])=[O:42])[OH:38])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76527
chebi:76527
XUJOIUADEGVEIA-SOAMHPODSA-J 		2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-)
2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}

kegg.compound:C09825
keggC:C09825
XUJOIUADEGVEIA-SOAMHPODSA-N 		2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA
6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA

metacyc.compound:CPD-15900
metacycM:CPD-15900
XUJOIUADEGVEIA-SOAMHPODSA-J 		2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA

CHEBI:28011
chebi:28011
XUJOIUADEGVEIA-SOAMHPODSA-N 		2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA
6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA
6-Oxo-2-hydroxycyclohexanecarbonyl-CoA
6-Oxo-2-hydroxycyclohexanecarboxyl-CoA
6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme A

lipidmaps:LMFA07050179
lipidmapsM:LMFA07050179
XUJOIUADEGVEIA-SOAMHPODSA-N 		2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA
6-Oxo-2-hydroxycyclohexanecarbonyl-CoA
6-Oxo-2-hydroxycyclohexanecarboxyl-CoA
6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme A
CoA 7:2
O2

vmhM:6ohchccoa
vmhmetabolite:6ohchccoa
XUJOIUADEGVEIA-SOAMHPODSA-N 		6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA

chebi:20746
chebi:2227
keggC:M_C09825
vmhM:M_6ohchccoa 		secondary/obsolete/fantasy identifier