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cyclohexa-1,4-diene-1-carbonyl-CoA

PropertiesImage
MNX_IDMNXM11230 Image of MNXM11230
referencechebi:28443
formulaC28H42N7O17P3S
global charge0
mol weight873.665
InChIKeyWBFPJXYSCWCOLU-TYHXJLICSA-N
InChIInChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/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=CCC=CC1
MNX internals
InChI (mnx)InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 Image of MNXM11230
SMILES (mnx)[CH3:1][C:28]([CH3:2])([CH2:13][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:12][C@@H:17]1[C@@H:21]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:37])[C@H:26]([N:35]2[CH:15]=[N:34][C:19]3=[C:23]([NH2:29])[N:32]=[CH:14][N:33]=[C:24]32)[O:50]1)[C@H:22]([C:25](=[N:31][CH2:9][CH2:8][C:18](=[N:30][CH2:10][CH2:11][S:56][C:27]([C:16]1=[CH:7][CH2:5][CH:3]=[CH:4][CH2:6]1)=[O:40])[OH:36])[OH:39])[OH:38]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:28443
chebi:28443
WBFPJXYSCWCOLU-TYHXJLICSA-N 		cyclohexa-1,4-diene-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Cyclohex-1,4-diene-1-carbonyl-CoA
Cyclohex-1,4-diene-1-carboxyl-CoA
Cyclohex-1,4-dienecarbonyl-CoA
cyclohex-1,4-diene-1-carboxyl-coenzyme A
cyclohexa-1,4-diene-1-carbonyl-coenzyme A

envipath:...070903d687db
envipathM:...070903d687db
seed.compound:cpd06702
seedM:cpd06702
WBFPJXYSCWCOLU-TYHXJLICSA-J
WBFPJXYSCWCOLU-TYHXJLICSA-N 		Cyclohex-1,4-diene-1-carboxyl-CoA

kegg.compound:C09810
keggC:C09810
WBFPJXYSCWCOLU-TYHXJLICSA-N 		Cyclohexa-1,4-diene-1-carbonyl-CoA
Cyclohex-1,4-diene-1-carboxyl-CoA

CHEBI:188488
chebi:188488
WBFPJXYSCWCOLU-TYHXJLICSA-J 		cyclohex-1,4-dienecarboxyl-CoA
cyclohex-1,4-dienecarboxyl-CoA(4-)

lipidmaps:LMFA07050309
lipidmapsM:LMFA07050309
WBFPJXYSCWCOLU-TYHXJLICSA-N 		cyclohexa-1,4-diene-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 7:3
Cyclohex-1,4-diene-1-carbonyl-CoA
Cyclohex-1,4-dienecarbonyl-CoA
cyclohex-1,4-diene-1-carboxyl-coenzyme A
cyclohexa-1,4-diene-1-carbonyl-coenzyme A

chebi:23459
chebi:4004
keggC:M_C09810
seedM:M_cpd06702 		secondary/obsolete/fantasy identifier