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3-methyl-(2E)-glutaconyl-CoA

MNXM504 is deprecated and here replaced by MNXM1364678
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364678 Image of MNXM1364678
referencechebi:57346
formulaC27H37N7O19P3S
global charge-5
mol weight888.612
InChIKeyGXKSHRDAHFLWPN-RKYLSHMCSA-I
InChIInChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-9+/t15-,20-,21-,22+,26-/m1/s1
SMILESC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-])CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22+,26-/m1/s1 Image of MNXM1364678
SMILES (mnx)[CH3:1]/[C:14]([CH2:8][C:17](=[O:36])[OH:37])=[CH:9]\[C:18](=[O:38])[S:57][CH2:7][CH2:6][N:29]=[C:16]([CH2:4][CH2:5][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:11][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:10][C@@H:15]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:51]1)[OH:40])[OH:41])[OH:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57346
chebi:57346
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-methyl-(2E)-glutaconyl-CoA
(E)-3-methylglutaconyl-1-CoA(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylato-3-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
trans-3-methylglutaconyl-CoA(5-)
trans-3-methylglutaconyl-coenzyme A(5-)

bigg.metabolite:3mgcoa
biggM:3mgcoa
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-Methylglutaconyl-CoA
hmdb:HMDB0001057
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-Methylglutaconyl-CoA
(2E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-methyl-5-oxopent-2-enoic acid
(E)-3-Methylglutaconyl-1-coenzyme A
(e)-3-Methylglutaconyl-1-CoA
3-Methylglutaconyl CoA
3-Methylglutaconyl-coenzyme A
beta-Methylglutaconyl-CoA
beta-Methylglutaconyl-coenzyme A
trans-3-Methylglutaconyl-CoA
trans-3-Methylglutaconyl-coenzyme A
trans-3-methylglutaconyl-coa

seed.compound:cpd02068
seedM:cpd02068
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-Methylglutaconyl-CoA
(E)-3-Methylglutaconyl-1-CoA
(E)-3-methylglutaconyl-1-CoA
3-methylglutaconyl-CoA
3mgcoa
trans-3-Methylglutaconyl-CoA
trans-3-methylglutaconyl-CoA

kegg.compound:C03231
keggC:C03231
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-Methylglutaconyl-CoA
(E)-3-Methylglutaconyl-1-CoA
trans-3-Methylglutaconyl-CoA

metacyc.compound:TRANS-3-METHYL-GLUTACONYL-COA
metacycM:TRANS-3-METHYL-GLUTACONYL-COA
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		3-methylglutaconyl-CoA
(E)-3-methylglutaconyl-1-CoA
trans-3-methylglutaconyl-CoA

SLM:000597616
slm:000597616
ZMMFWDHIXCPOHZ-XRYKKJIBSA-I 		trans-3-methylglutaconyl-CoA

vmhM:3mgcoa
vmhmetabolite:3mgcoa
GXKSHRDAHFLWPN-RKYLSHMCSA-I 		trans-3-methylglutaconyl-CoA(5-)
(2E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3

lipidmaps:LMFA07050388
lipidmapsM:LMFA07050388
GXKSHRDAHFLWPN-RKYLSHMCSA-N 		trans-3-methylglutaconyl-CoA
(E)-3-Methylglutaconyl-1-CoA
(E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
CoA 6:2
O2

reactome:R-ALL-70772
reactomeM:R-ALL-70772
CHEBI:15488
chebi:15488
GXKSHRDAHFLWPN-RKYLSHMCSA-N 		trans-3-methylglutaconyl-CoA
(E)-3-methylglutaconyl-1-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxy-3-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Methylglutaconyl-CoA
3-methylglutaconyl CoA
S-3-methylglutaconyl-coenzyme A
trans-3-Methylglutaconyl-CoA
trans-3-methylglutaconyl-coenzyme A

hmdb:HMDB01057
chebi:11860
chebi:12863
chebi:1603
chebi:20132
biggM:M_3mgcoa
keggC:M_C03231
seedM:M_cpd02068
vmhM:M_3mgcoa 		secondary/obsolete/fantasy identifier