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2-methyl-3-oxobutanoyl-CoA

MNXM524 is deprecated and here replaced by MNXM1104585
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104585 Image of MNXM1104585
referencechebi:57335
formulaC26H38N7O18P3S
global charge-4
mol weight861.61
InChIKeyNHNODHRSCRALBF-NQNBQJKNSA-J
InChIInChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1
SMILESCC(=O)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-]
MNX internals
InChI (mnx)InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1 Image of MNXM1104585
SMILES (mnx)[CH3:1][CH:13]([C:14]([CH3:2])=[O:34])[C:25](=[O:39])[S:55][CH2:8][CH2:7][N:28]=[C:16]([CH2:5][CH2:6][N:29]=[C:23]([C@@H:20]([C:26]([CH3:3])([CH3:4])[CH2:10][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:9][C@@H:15]1[C@@H:19]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:18]([OH:36])[C@H:24]([N:33]2[CH:12]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:11][N:31]=[C:22]32)[O:49]1)[OH:37])[OH:38])[OH:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57335
chebi:57335
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-methyl-3-oxobutanoyl-CoA
2-methylacetoacetyl-CoA tetraanion
2-methylacetoacetyl-CoA(4-)
2-methylacetoacetyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}

bigg.metabolite:2maacoa
biggM:2maacoa
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-Methyl-3-acetoacetyl-CoA

sabiork.compound:6566
sabiorkM:6566
kegg.compound:C03344
keggC:C03344
NHNODHRSCRALBF-NQNBQJKNSA-N 		2-Methylacetoacetyl-CoA
2-Methyl-3-acetoacetyl-CoA

seed.compound:cpd02124
seedM:cpd02124
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-Methylacetoacetyl-CoA
2-Methyl-3-acetoacetyl-CoA
2-methyl-3-acetoacetyl-CoA
2-methyl-acetoacetyl-CoA
2-methylacetoacetyl coenzyme A
2-methylacetoacetyl-CoA
2maacoa
Coenzyme A, S-(2-methyl-3-oxobutanoate)
M_2_Methyl_3_acetoacetyl_CoA

lipidmaps:LMFA07050189
lipidmapsM:LMFA07050189
NHNODHRSCRALBF-NQNBQJKNSA-N 		2-Methylacetoacetyl-CoA
2-methyl-3-acetoacetyl-coenzyme A
2-methylacetoacetyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
CoA 5:1
O

SLM:000001051
slm:000001051
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-methylacetoacetyl-CoA

vmhM:2maacoa
vmhmetabolite:2maacoa
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-methylacetoacetyl-CoA(4-)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2S)-2-methyl-3-oxobutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl

reactome:R-ALL-70836
reactomeM:R-ALL-70836
CHEBI:15476
chebi:15476
NHNODHRSCRALBF-NQNBQJKNSA-N 		2-methylacetoacetyl-CoA
2-Methyl-3-acetoacetyl-CoA
2-Methylacetoacetyl-CoA
2-methyl-3-acetoacetyl-CoA
2-methyl-3-acetoacetyl-coenzyme A
2-methylacetoacetyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:2-METHYL-ACETO-ACETYL-COA
metacycM:2-METHYL-ACETO-ACETYL-COA
NHNODHRSCRALBF-NQNBQJKNSA-J 		2-methylacetoacetyl-CoA
2-methyl-3-acetoacetyl-CoA
2-methylacetoacetyl coenzyme A
Coenzyme A, S-(2-methyl-3-oxobutanoate)

chebi:11613
chebi:1195
chebi:19687
biggM:M_2maacoa
keggC:M_C03344
seedM:M_cpd02124
vmhM:M_2maacoa 		secondary/obsolete/fantasy identifier