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3-hydroxy-2-methylpropanoyl-CoA

PropertiesImage
MNX_IDMNXM1364135 Image of MNXM1364135
referencechebi:57340
formulaC25H38N7O18P3S
global charge-4
mol weight849.599
InChIKeyWWEOGFZEFHPUAM-MIZDRFBCSA-J
InChIInChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1
SMILESCC(CO)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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1 Image of MNXM1364135
SMILES (mnx)[CH3:1][CH:13]([CH2:8][OH:33])[C:24](=[O:38])[S:54][CH2:7][CH2:6][N:27]=[C:15]([CH2:4][CH2:5][N:28]=[C:22]([C@@H:19]([C:25]([CH3:2])([CH3:3])[CH2:10][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:9][C@@H:14]1[C@@H:18]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:17]([OH:35])[C@H:23]([N:32]2[CH:12]=[N:31][C:16]3=[C:20]([NH2:26])[N:29]=[CH:11][N:30]=[C:21]32)[O:48]1)[OH:36])[OH:37])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57340
chebi:57340
WWEOGFZEFHPUAM-MIZDRFBCSA-J 		3-hydroxy-2-methylpropanoyl-CoA
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
3-hydroxy-2-methylpropanoyl-CoA(4-)

kegg.compound:C04047
keggC:C04047
WWEOGFZEFHPUAM-MIZDRFBCSA-N 		3-Hydroxy-2-methylpropanoyl-CoA
3-Hydroxy-2-methylpropionyl-CoA
3-Hydroxyisobutyryl coenzyme A
3-Hydroxyisobutyryl-CoA

sabiork.compound:7041
sabiorkM:7041
WWEOGFZEFHPUAM-MIZDRFBCSA-N 		3-Hydroxy-2-methylpropanoyl-CoA
3-Hydroxy-2-methylpropionyl-CoA
3-Hydroxyisobutyryl-CoA

bigg.metabolite:HC01223
biggM:HC01223
WWEOGFZEFHPUAM-MIZDRFBCSA-J 		3-Hydroxyisobutyryl Coenzyme A

seed.compound:cpd02503
seedM:cpd02503
WWEOGFZEFHPUAM-MIZDRFBCSA-J 		3-Hydroxyisobutyryl-CoA
3-HYDROXY-ISOBUTYRYL-COA
3-Hydroxy-2-methylpropanoyl-CoA
3-Hydroxy-2-methylpropionyl-CoA
3-Hydroxyisobutyryl coenzyme A
3-hydroxy-isobutyryl-CoA
3hibutcoa
M_3_Hydroxy_isobutyryl_CoA

vmhM:HC01223
vmhmetabolite:HC01223
WWEOGFZEFHPUAM-MIZDRFBCSA-J 		3-hydroxy-2-methylpropanoyl-CoA(4-)
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

CHEBI:15481
chebi:15481
WWEOGFZEFHPUAM-MIZDRFBCSA-N 		3-hydroxy-2-methylpropanoyl-CoA
3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]
3-Hydroxy-2-methylpropanoyl-CoA
3-Hydroxy-2-methylpropionyl-CoA
3-Hydroxyisobutyryl coenzyme A
3-Hydroxyisobutyryl-CoA

lipidmaps:LMFA07050206
lipidmapsM:LMFA07050206
WWEOGFZEFHPUAM-MIZDRFBCSA-N 		3-hydroxy-2-methylpropanoyl-CoA
3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]
CoA 4:0
O

metacyc.compound:3-HYDROXY-ISOBUTYRYL-COA
metacycM:3-HYDROXY-ISOBUTYRYL-COA
WWEOGFZEFHPUAM-MIZDRFBCSA-J 		3-hydroxy-isobutanoyl-CoA
3-Hydroxy-2-methylpropanoyl-CoA
3-hydroxy-2-methylpropionyl-CoA
3-hydroxy-isobutyryl-CoA
3-hydroxy-isobutyryl-coenzyme A

chebi:11806
chebi:1517
chebi:20036
biggM:M_HC01223
keggC:M_C04047
seedM:M_cpd02503
vmhM:M_HC01223 		secondary/obsolete/fantasy identifier