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(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA

PropertiesImage
MNX_IDMNXM1364015 Image of MNXM1364015
referencechebi:57312
formulaC26H40N7O18P3S
global charge-4
mol weight863.626
InChIKeyPEKYNTFSOBAABV-LQUDNSJZSA-J
InChIInChI=1S/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,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-,14-,15+,18+,19+,20-,24+/m0/s1
SMILESC[C@H](O)[C@H](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/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,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-,14-,15+,18+,19+,20-,24+/m0/s1 Image of MNXM1364015
SMILES (mnx)[CH3:1][C@@H:13]([C@H:14]([CH3:2])[OH: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)8
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57312
chebi:57312
PEKYNTFSOBAABV-LQUDNSJZSA-J 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

sabiork.compound:7288
sabiorkM:7288
kegg.compound:C04405
keggC:C04405
PEKYNTFSOBAABV-LQUDNSJZSA-N 		(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
(S)-3-Hydroxy-2-methylbutyryl-CoA

SLM:000001050
slm:000001050
PEKYNTFSOBAABV-LQUDNSJZSA-J 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA

vmhM:3hmbcoa
vmhmetabolite:3hmbcoa
PEKYNTFSOBAABV-LQUDNSJZSA-J 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-

reactome:R-ALL-70829
reactomeM:R-ALL-70829
CHEBI:15449
chebi:15449
PEKYNTFSOBAABV-LQUDNSJZSA-N 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A
(S)-3-Hydroxy-2-methylbutyryl-CoA
(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A
(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050109
lipidmapsM:LMFA07050109
PEKYNTFSOBAABV-LQUDNSJZSA-N 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A
(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A
(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A
3S-hydroxy-2S-methylbutanoyl-CoA
CoA 5:0
O

metacyc.compound:2-METHYL-3-HYDROXY-BUTYRYL-COA
metacycM:2-METHYL-3-HYDROXY-BUTYRYL-COA
PEKYNTFSOBAABV-LQUDNSJZSA-J 		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutyryl-CoA
(S)-3-hydroxy-2-methylbutyryl-CoA
2-methyl-3-hydroxybutyryl-CoA
3-hydroxy-2-methylbutyryl-CoA

bigg.metabolite:3hmbcoa
biggM:3hmbcoa
PEKYNTFSOBAABV-LQUDNSJZSA-J 		(S)-3-Hydroxy-2-methylbutyryl-CoA
hmdb:HMDB0001356
PEKYNTFSOBAABV-LQUDNSJZSA-N 		2-Methyl-3-hydroxybutyryl-CoA
(2S,3S)-3-Hydroxy-2-methylbutanoyl-coenzyme A
(S)-3-Hydroxy-2-methylbutyryl-CoA
(S,S)-3-Hydroxy-2-methylbutanoyl-coenzyme A
(S,S)-3-Hydroxy-2-methylbutyryl-coenzyme A
2-Methyl-3-hydroxybutyryl-coenzyme A
3-Hydroxy-2-methylbutyryl-CoA
3-Hydroxy-2-methylbutyryl-coenzyme A
invanz
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd02691
seedM:cpd02691
PEKYNTFSOBAABV-LQUDNSJZSA-J 		2-methyl-3-hydroxy-butyryl-CoA
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutyryl-CoA
(S)-3-Hydroxy-2-methylbutyryl-CoA
(S)-3-hydroxy-2-methylbutyryl-CoA
2-methyl-3-hydroxybutyryl-CoA
3-Hydroxy-2-methyl-butyryl-CoA
3-hydroxy-2-methylbutyryl-CoA
3hmbcoa
M_3_Hydroxy_2_methyl_butyryl_CoA

hmdb:HMDB0002029
hmdb:HMDB01356
hmdb:HMDB02029
chebi:10871
chebi:18552
chebi:18553
chebi:191
biggM:M_3hmbcoa
keggC:M_C04405
seedM:M_cpd02691
vmhM:M_3hmbcoa 		secondary/obsolete/fantasy identifier