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6-hydroxycyclohex-1-ene-1-carbonyl-CoA

MNXM2792 is deprecated and here replaced by MNXM733397
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM733397 Image of MNXM733397
referencechebi:57361
formulaC28H40N7O18P3S
global charge-4
mol weight887.648
InChIKeyWBCJUEJWJADAGR-CRVKRRNDSA-J
InChIInChI=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/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,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=CCCCC1O
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/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1 Image of MNXM733397
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]([C:15]1=[CH:5][CH2:3][CH2:4][CH2:6][CH:16]1[OH:36])=[O:41])[OH:37])[OH:40])[OH:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57361
chebi:57361
WBCJUEJWJADAGR-CRVKRRNDSA-J 		6-hydroxycyclohex-1-ene-1-carbonyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-)

kegg.compound:C06749
keggC:C06749
WBCJUEJWJADAGR-CRVKRRNDSA-N 		6-Hydroxycyclohex-1-ene-1-carbonyl-CoA
6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
6-Hydroxycyclohex-1-enecarbonyl-CoA

vmhM:6hcheccoa
vmhmetabolite:6hcheccoa
WBCJUEJWJADAGR-CRVKRRNDSA-N 		6-Hydroxycyclohex-1-ene-1-carboxyl-CoA

seed.compound:cpd04130
seedM:cpd04130
WBCJUEJWJADAGR-CRVKRRNDSA-J 		6-Hydroxycyclohex-1-enecarbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA
6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
6-hydroxycyclohex-1-ene-1-carbonyl-CoA
6-hydroxycyclohex-1-ene-1-carboxyl-CoA
6-hydroxycyclohex-1-enecarbonyl-CoA

CHEBI:15505
chebi:15505
WBCJUEJWJADAGR-CRVKRRNDSA-N 		6-hydroxycyclohex-1-ene-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
6-Hydroxycyclohex-1-enecarbonyl-CoA

lipidmaps:LMFA07050271
lipidmapsM:LMFA07050271
WBCJUEJWJADAGR-CRVKRRNDSA-N 		6-hydroxycyclohex-1-ene-1-carbonyl-CoA
6-hydroxycyclohex-1-ene-1-carbonyl-CoA
CoA 7:2
O

metacyc.compound:6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA
metacycM:6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA
WBCJUEJWJADAGR-CRVKRRNDSA-J 		6-hydroxycyclohex-1-ene-1-carbonyl-CoA
6-hydroxycyclohex-1-ene-1-carboxyl-CoA
6-hydroxycyclohex-1-enecarbonyl-CoA

chebi:12215
chebi:20724
chebi:2189
keggC:M_C06749
seedM:M_cpd04130
vmhM:M_6hcheccoa 		secondary/obsolete/fantasy identifier