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

Properties

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Occurences in reactions

MNX_ID

MNXM11230

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₂₈H₄₂N₇O₁₇P₃S

charge

mass

873.15707

reference

chebi:28443

InChIKey

WBFPJXYSCWCOLU-TYHXJLICSA-N

InChI

InChI=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

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:28443 chebi:28443	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 kegg.compound:C09810 keggC:C09810	Cyclohex-1,4-diene-1-carboxyl-CoA
lipidmaps:LMFA07050309 lipidmapsM:LMFA07050309	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