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Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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2-oxocyclohexane-1-carbonyl-CoA

MNXM5488 is deprecated and here replaced by MNXM1371924
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371924
reference	chebi:27664
formula	C₂₈H₄₄N₇O₁₈P₃S
global charge	0
mol weight	891.68
InChIKey	BGLNPJARTQOCKR-OXXAVVHVSA-N
InChI	InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1
SMILES	CC(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)C1CCCCC1=O

MNX internals

InChI (mnx)	InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1
SMILES (mnx)	[CH3:1][C:28]([CH3:2])([CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][C@@H:17]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:38])[C@H:26]([N:35]2[CH:14]=[N:34][C:19]3=[C:23]([NH2:29])[N:32]=[CH:13][N:33]=[C:24]32)[O:51]1)[C@H:22]([C:25](=[N:31][CH2:8][CH2:7][C:18](=[N:30][CH2:9][CH2:10][S:57][C:27]([CH:15]1[CH2:5][CH2:3][CH2:4][CH2:6][C:16]1=[O:36])=[O:41])[OH:37])[OH:40])[OH:39]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27664 chebi:27664 BGLNPJARTQOCKR-OXXAVVHVSA-N	2-oxocyclohexane-1-carbonyl-CoA 2-Ketocyclohexane-1-carbonyl-CoA 2-Ketocyclohexane-1-carboxyl-CoA 2-Oxocyclohexane-1-carbonyl-CoA 2-ketocyclohexane-1-carbonyl-coenzyme A 2-ketocyclohexanecarbonyl-CoA 2-ketocyclohexanecarboxyl-CoA 2-oxocyclohexane-1-carbonyl-coenzyme A 2-oxocyclohexane-1-carboxyl-CoA 2-oxocyclohexanecarbonyl-CoA 2-oxocyclohexanecarboxyl-CoA 2-oxocyclohexanecarboxyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
vmhM:2xchccoa vmhmetabolite:2xchccoa BGLNPJARTQOCKR-OXXAVVHVSA-N	2-Oxocyclohexane-1-carbonyl-CoA
kegg.compound:C09813 keggC:C09813 BGLNPJARTQOCKR-OXXAVVHVSA-N	2-Oxocyclohexane-1-carbonyl-CoA 2-Ketocyclohexane-1-carboxyl-CoA
metacyc.compound:CPD-554 metacycM:CPD-554 BGLNPJARTQOCKR-OXXAVVHVSA-J	2-ketocyclohexane-1-carbonyl-CoA 2-ketocyclohexane-1-carboxyl-CoA
lipidmaps:LMFA07050193 lipidmapsM:LMFA07050193 BGLNPJARTQOCKR-OXXAVVHVSA-N	2-oxocyclohexane-1-carbonyl-CoA 2-Ketocyclohexane-1-carbonyl-CoA 2-ketocyclohexane-1-carbonyl-coenzyme A 2-ketocyclohexanecarbonyl-CoA 2-ketocyclohexanecarboxyl-CoA 2-oxocyclohexane-1-carbonyl-coenzyme A 2-oxocyclohexane-1-carboxyl-CoA 2-oxocyclohexanecarbonyl-CoA 2-oxocyclohexanecarboxyl-CoA 2-oxocyclohexanecarboxyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} CoA 7:2 O
chebi:1181 chebi:19670 keggC:M_C09813 vmhM:M_2xchccoa	secondary/obsolete/fantasy identifier