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3-hydroxyisovaleryl-CoA

MNXM4987 is deprecated and here replaced by MNXM1104561
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104561 Image of MNXM1104561
referencechebi:62555
formulaC26H40N7O18P3S
global charge-4
mol weight863.626
InChIKeyPEVZKILCBDEOBT-CITAKDKDSA-J
InChIInChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1
SMILESCC(C)(O)CC(=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/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1 Image of MNXM1104561
SMILES (mnx)[CH3:1][C:25]([CH3:2])([CH2:11][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:10][C@@H:14]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:13]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:12][N:31]=[C:22]32)[O:49]1)[C@H:20]([C:23](=[N:29][CH2:6][CH2:5][C:15](=[N:28][CH2:7][CH2:8][S:55][C:16]([CH2:9][C:26]([CH3:3])([CH3:4])[OH:39])=[O:35])[OH:34])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62555
chebi:62555
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-hydroxyisovaleryl-CoA
3-hydroxy-3-methylbutanoyl-CoA (4-)
3-hydroxy-3-methylbutanoyl-CoA(4-)
3-hydroxy-3-methylbutyryl-CoA (4-)
3-hydroxy-3-methylbutyryl-CoA(4-)
3-hydroxyisovaleryl coenzyme A(4-)
3-hydroxyisovaleryl-CoA (4-)
3-hydroxyisovaleryl-CoA(4-)

bigg.metabolite:3ivcoa
biggM:3ivcoa
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-Hydroxyisovaleryl Coenzyme A
hmdb:HMDB0006870
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-Hydroxyisovaleryl-CoA
3-Hydroxy-3-methylbutanoyl-CoA
3-Hydroxy-3-methylbutanoyl-coenzyme A
3-Hydroxy-3-methylbutyryl-CoA
3-Hydroxy-3-methylbutyryl-coenzyme A
3-Hydroxyisovaleryl coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

kegg.compound:C05998
keggC:C05998
PEVZKILCBDEOBT-CITAKDKDSA-N 		3-Hydroxyisovaleryl-CoA
3-Hydroxy-3-methylbutanoyl-CoA
3-Hydroxyisovaleryl coenzyme A

sabiork.compound:2844
sabiorkM:2844
PEVZKILCBDEOBT-CITAKDKDSA-N 		3-Hydroxyisovaleryl-CoA
3-Hydroxyisovaleryl coenzyme A

seed.compound:cpd03570
seedM:cpd03570
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-Hydroxyisovaleryl-CoA
3-Hydroxyisovaleryl coenzyme A
3-hydroxy-iso-valeryl-CoA
3-hydroxy-isovaleryl-coa
3-hydroxyisovaleryl-CoA

vmhM:3hisovalcoa
vmhmetabolite:3hisovalcoa
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-Hydroxyisovaleryl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylprop

SLM:000501170
slm:000501170
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-hydroxyisovaleryl-CoA

CHEBI:28291
chebi:28291
PEVZKILCBDEOBT-CITAKDKDSA-N 		3-hydroxyisovaleryl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxyisovaleryl coenzyme A
3-Hydroxyisovaleryl-CoA
3-hydroxy-3-methylbutanoyl-CoA
3-hydroxy-3-methylbutanoyl-coenzyme A
3-hydroxy-3-methylbutyryl-CoA
3-hydroxy-3-methylbutyryl-coenzyme A
beta-hydroxyisovaleryl-CoA
beta-hydroxyisovaleryl-coenzyme-A

lipidmaps:LMFA07050222
lipidmapsM:LMFA07050222
PEVZKILCBDEOBT-CITAKDKDSA-N 		3-hydroxyisovaleryl-CoA
3-hydroxy-3-methyl-butanoyl-CoA
3-hydroxy-3-methylbutanoyl-CoA
3-hydroxy-3-methylbutanoyl-coenzyme A
3-hydroxy-3-methylbutyryl-CoA
3-hydroxy-3-methylbutyryl-coenzyme A
CoA 5:0
O
beta-hydroxyisovaleryl-CoA
beta-hydroxyisovaleryl-coenzyme-A

metacyc.compound:3-HYDROXY-ISOVALERYL-COA
metacycM:3-HYDROXY-ISOVALERYL-COA
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-hydroxyisovaleryl-CoA
3-hydroxy-iso-valeryl-CoA
3-hydroxy-isovaleryl-coa

vmhM:3ivcoa
vmhmetabolite:3ivcoa
PEVZKILCBDEOBT-CITAKDKDSA-J 		3-hydroxyisovalerylcoa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB06870
chebi:1545
chebi:20073
biggM:M_3ivcoa
keggC:M_C05998
seedM:M_cpd03570
vmhM:M_3hisovalcoa
vmhM:M_3ivcoa 		secondary/obsolete/fantasy identifier