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(3R)-3-hydroxybutanoyl-CoA

PropertiesImage
MNX_IDMNXM1364140 Image of MNXM1364140
referencechebi:57315
formulaC25H38N7O18P3S
global charge-4
mol weight849.599
InChIKeyQHHKKMYHDBRONY-WZZMXTMRSA-J
InChIInChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1
SMILESC[C@@H](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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1 Image of MNXM1364140
SMILES (mnx)[CH3:1][C@H:13]([CH2:8][C:16](=[O:35])[S:54][CH2:7][CH2:6][N:27]=[C:15]([CH2:4][CH2:5][N:28]=[C:23]([C@@H:20]([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:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([N:32]2[CH:12]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:11][N:30]=[C:22]32)[O:48]1)[OH:37])[OH:38])[OH:34])[OH:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)17
in models (compartimentalized) 19
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57315
chebi:57315
QHHKKMYHDBRONY-WZZMXTMRSA-J 		(3R)-3-hydroxybutanoyl-CoA
(R)-3-hydroxybutanoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-650
metacycM:CPD-650
QHHKKMYHDBRONY-WZZMXTMRSA-J 		(3R)-3-hydroxybutanoyl-CoA
(3R)-3-Hydroxybutanoyl-CoA
3-OH-butyryl-CoA
3-hydroxybutanoyl-CoA
3-hydroxybutyryl-CoA
D-3-hydroxybutyryl-CoA
OH-butyryl-CoA
beta-hydroxybutyryl-CoA
beta-hydroxybutyryl-S-CoA
hydroxy-butyryl-CoA

SLM:000389933
slm:000389933
QHHKKMYHDBRONY-WZZMXTMRSA-J 		(3R)-hydroxybutanoyl-CoA

seed.compound:cpd02234
seedM:cpd02234
sabiork.compound:6700
sabiorkM:6700
kegg.compound:C03561
keggC:C03561
QHHKKMYHDBRONY-WZZMXTMRSA-J
QHHKKMYHDBRONY-WZZMXTMRSA-N 		(R)-3-Hydroxybutanoyl-CoA
(3R)-3-Hydroxybutanoyl-CoA

bigg.metabolite:3hbcoa__R
biggM:3hbcoa__R
QHHKKMYHDBRONY-WZZMXTMRSA-J 		(R)-3-Hydroxybutyryl-CoA

vmhM:3hbcoa_R
vmhmetabolite:3hbcoa_R
QHHKKMYHDBRONY-WZZMXTMRSA-J 		(R)-3-hydroxybutanoyl-CoA(4-)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylprop

CHEBI:15452
chebi:15452
QHHKKMYHDBRONY-WZZMXTMRSA-N 		(R)-3-hydroxybutanoyl-CoA
(3R)-3-Hydroxybutanoyl-CoA
(R)-3-Hydroxybutanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050148
lipidmapsM:LMFA07050148
QHHKKMYHDBRONY-WZZMXTMRSA-N 		(R)-3-hydroxybutanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 4:0
O
hmdb:HMDB0001166
QHHKKMYHDBRONY-WZZMXTMRSA-N 		3-Hydroxybutyryl-CoA
(3R)-3-Hydroxybutanoyl-CoA
(R)-3-Hydroxy-butanoyl-CoA
(R)-3-Hydroxy-butanoyl-coenzyme A
(R)-3-Hydroxybutyryl CoA
(R)-3-hydroxybutanoyl-coa
3-Hydroxybutyryl-coenzyme A
D-(-)-beta-Hydroxybutyryl-CoA
D-(-)-beta-Hydroxybutyryl-coenzyme A
D-3-Hydroxybutyryl-CoA
D-3-Hydroxybutyryl-coenzyme A
D-beta-Hydroxybutyryl-CoA
D-beta-Hydroxybutyryl-coenzyme A
R-(-)-3-Hydroxybutyryl-CoA
R-(-)-3-Hydroxybutyryl-coenzyme A
beta-Hydroxybutyryl CoA
beta-Hydroxybutyryl coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB0002383
hmdb:HMDB01166
hmdb:HMDB02383
chebi:10879
chebi:10984
chebi:18667
chebi:323
biggM:M_3hbcoa__R
keggC:M_C03561
seedM:M_cpd02234
vmhM:M_3hbcoa_R 		secondary/obsolete/fantasy identifier