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cyclohexa-1,5-diene-1-carbonyl-CoA

PropertiesImage
MNX_IDMNXM1657 Image of MNXM1657
referencechebi:57374
formulaC28H38N7O17P3S
global charge-4
mol weight869.633
InChIKeyIHXBZDHPKCDGKN-TYHXJLICSA-J
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/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/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=CCCC=C1
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/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(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 MNXM1657
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][CH2:3][CH:4]=[CH: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)24
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57374
chebi:57374
IHXBZDHPKCDGKN-TYHXJLICSA-J 		cyclohexa-1,5-diene-1-carbonyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
cyclohexa-1,5-diene-1-carbonyl-CoA(4-)

kegg.compound:C06322
keggC:C06322
IHXBZDHPKCDGKN-TYHXJLICSA-N 		Cyclohexa-1,5-diene-1-carbonyl-CoA
Cyclohex-1,5-diene-1-carbonyl-CoA
Cyclohexa-1,5-diene-1-carboxyl-CoA
Cyclohexa-1,5-dienecarbonyl-CoA
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA

bigg.metabolite:ch15deccoa
biggM:ch15deccoa 		Cyclohexa-1,5-dienecarbonyl-CoA

seed.compound:cpd03763
seedM:cpd03763
IHXBZDHPKCDGKN-TYHXJLICSA-J 		Cyclohexa-1,5-dienecarbonyl-CoA
Cyclohexa-1,5-diene-1-carbonyl-CoA
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
cyclohex-1,5-diene-1-carbonyl-CoA
cyclohexa-1,5-diene-1-carbonyl-CoA
cyclohexa-1,5-diene-1-carbonyl-coenzymeA
cyclohexa-1,5-diene-1-carboxyl-CoA
cyclohexa-1,5-dienecarbonyl-CoA

vmhM:ch15dccoa
vmhmetabolite:ch15dccoa
IHXBZDHPKCDGKN-TYHXJLICSA-N 		Cyclohexa-1,5-dienecarbonyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl

sabiork.compound:8540
sabiorkM:8540
IHXBZDHPKCDGKN-TYHXJLICSA-N 		S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
Cyclohexa-1,5-diene-1-carbonyl-CoA
Cyclohexa-1,5-dienecarbonyl-CoA

metacyc.compound:CYCLOHEXA-15-DIENE-1-CARBONYL-COA
metacycM:CYCLOHEXA-15-DIENE-1-CARBONYL-COA
IHXBZDHPKCDGKN-TYHXJLICSA-J 		cyclohex-1,5-diene-1-carbonyl-CoA
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
cyclohexa-1,5-diene-1-carbonyl-CoA
cyclohexa-1,5-diene-1-carbonyl-coenzymeA
cyclohexa-1,5-diene-1-carboxyl-CoA
cyclohexa-1,5-dienecarbonyl-CoA

lipidmaps:LMFA07050310
lipidmapsM:LMFA07050310
IHXBZDHPKCDGKN-TYHXJLICSA-N 		cyclohexa-1,5-diene-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 7:3
Cyclohex-1,5-diene-1-carboxyl-CoA
cyclohex-1,5-diene-1-carbonyl-CoA
cyclohex-1,5-dienecarbonyl-CoA
cyclohex-1,5-dienecarboxyl-CoA

CHEBI:15520
chebi:15520
IHXBZDHPKCDGKN-TYHXJLICSA-N 		cyclohexa-1,5-diene-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Cyclohex-1,5-diene-1-carboxyl-CoA
Cyclohexa-1,5-diene-1-carbonyl-CoA
Cyclohexa-1,5-dienecarbonyl-CoA
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
cyclohex-1,5-diene-1-carbonyl-CoA
cyclohex-1,5-dienecarbonyl-CoA
cyclohex-1,5-dienecarboxyl-CoA
cyclohexa-1,5-diene-1-carbonyl-coenzymeA

chebi:14048
chebi:14049
chebi:22023
chebi:23460
chebi:8938
biggM:M_ch15deccoa
keggC:M_C06322
seedM:M_cpd03763
vmhM:M_ch15dccoa 		secondary/obsolete/fantasy identifier