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N-methylanthraniloyl-CoA

PropertiesImage
MNX_IDMNXM3070 Image of MNXM3070
referencechebi:58630
formulaC29H39N8O17P3S
global charge-4
mol weight896.659
InChIKeyDYCZFHXLKCLDQL-SXQYHYLKSA-J
InChIInChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1
SMILESCNC1=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C=CC=C1
MNX internals
InChI (mnx)InChI=1/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1 Image of MNXM3070
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:37]2[CH:15]=[N:36][C:20]3=[C:24]([NH2:30])[N:34]=[CH:14][N:35]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:33][CH2:9][CH2:8][C:19](=[N:32][CH2:10][CH2:11][S:58][C:28]([C:16]1=[CH:6][CH:4]=[CH:5][CH:7]=[C:17]1[NH:31][CH3:3])=[O:42])[OH:38])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58630
chebi:58630
DYCZFHXLKCLDQL-SXQYHYLKSA-J 		N-methylanthraniloyl-CoA
3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
N-methylanthraniloyl-CoA tetraanion
N-methylanthraniloyl-CoA(4-)
N-methylanthraniloyl-coenzyme A(4-)
S-(2-aminobenzoyl)-CoA(4-)

sabiork.compound:14130
sabiorkM:14130
kegg.compound:C12092
keggC:C12092
vmhM:nmanthcoa
vmhmetabolite:nmanthcoa
DYCZFHXLKCLDQL-SXQYHYLKSA-N 		N-Methylanthraniloyl-CoA

seed.compound:cpd08876
seedM:cpd08876
DYCZFHXLKCLDQL-SXQYHYLKSA-J 		N-Methylanthraniloyl-CoA
N-methylanthraniloyl-CoA

metacyc.compound:N-METHYLANTHRANILOYL-COA
metacycM:N-METHYLANTHRANILOYL-COA
DYCZFHXLKCLDQL-SXQYHYLKSA-J 		N-methylanthraniloyl-CoA
hmdb:HMDB0304428
DYCZFHXLKCLDQL-SXQYHYLKSA-J 		N-methylanthraniloyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate
N-Methylanthraniloyl-CoA
N-Methylanthraniloyl-CoA tetraanion
N-Methylanthraniloyl-coenzyme A(4-)
S-(2-Aminobenzoyl)-CoA(4-)

CHEBI:30305
chebi:30305
DYCZFHXLKCLDQL-SXQYHYLKSA-N 		N-methylanthraniloyl-CoA
3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
N-Methylanthraniloyl-CoA
N-methylanthraniloyl-coenzyme A
N-methylanthranilyl-CoA
N-methylanthranilyl-coenzyme A
S-[2-(methylamino)benzoyl]-coenzyme A

lipidmaps:LMFA07050353
lipidmapsM:LMFA07050353
DYCZFHXLKCLDQL-SXQYHYLKSA-N 		N-methylanthraniloyl-CoA
N-methylanthraniloyl-CoA
N-methylanthraniloyl-coenzyme A
N-methylanthranilyl-CoA
N-methylanthranilyl-coenzyme A
S-[2-(methylamino)benzoyl]-coenzyme A

chebi:12607
chebi:29645
keggC:M_C12092
seedM:M_cpd08876
vmhM:M_nmanthcoa 		secondary/obsolete/fantasy identifier