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(3S)-3-hydroxybutanoyl-CoA

MNXM726348 is deprecated and here replaced by MNXM1105912
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1105912 Image of MNXM1105912
referencechebi:57316
formulaC25H38N7O18P3S
global charge-4
mol weight849.599
InChIKeyQHHKKMYHDBRONY-VKBDFPRVSA-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+/m0/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+/m0/s1 Image of MNXM1105912
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)14
in models (compartimentalized) 15
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57316
chebi:57316
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(3S)-3-hydroxybutanoyl-CoA
(S)-3-hydroxybutanoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

envipath:...b6c15d72ad5e
envipathM:...b6c15d72ad5e
QHHKKMYHDBRONY-VKBDFPRVSA-N 		(3S)-3-Hydroxybutyryl-CoA

SLM:000001032
slm:000001032
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(3S)-hydroxybutanoyl-CoA

bigg.metabolite:3hbcoa
biggM:3hbcoa
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(S)-3-Hydroxybutanoyl-CoA

sabiork.compound:2254
sabiorkM:2254
kegg.compound:C01144
keggC:C01144
QHHKKMYHDBRONY-VKBDFPRVSA-N 		(S)-3-Hydroxybutanoyl-CoA
(S)-3-Hydroxybutyryl-CoA

seed.compound:cpd00842
seedM:cpd00842
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(S)-3-Hydroxybutyryl-CoA
(S)-3-Hydroxybutanoyl-CoA
(S)-3-hydroxybutanoyl-CoA
3hbycoa
L-3-hydroxybutyryl-CoA

vmhM:3hbcoa
vmhmetabolite:3hbcoa
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(S)-3-hydroxybutanoyl-CoA(4-)
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxybuta
hmdb:HMDB0303997
QHHKKMYHDBRONY-VKBDFPRVSA-N 		(S)-3-hydroxybutanoyl-CoA
(3S)-3-Hydroxybutanoyl-CoA
(S)-3-Hydroxybutyroyl-CoA
(S)-3-Hydroxybutyryl-CoA
(S)-3-hydroxybutanoyl-coa
L(+)-3-Hydroxybutyroyl-CoA
L(+)-b-Hydroxybutyroyl-CoA
L(+)-beta-Hydroxybutyroyl-CoA
L(+)-beta-hydroxybutyroyl-CoA
L-3-Hydroxybutanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

reactome:R-ALL-77251
reactomeM:R-ALL-77251
CHEBI:15453
chebi:15453
QHHKKMYHDBRONY-VKBDFPRVSA-N 		(S)-3-hydroxybutanoyl-CoA
(3S)-3-hydroxybutanoyl-CoA
(S)-3-Hydroxybutanoyl-CoA
(S)-3-Hydroxybutyryl-CoA
(S)-3-hydroxybutyroyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
L(+)-3-hydroxybutyroyl-CoA
L(+)-beta-hydroxybutyroyl-CoA
L-3-hydroxybutanoyl-CoA

lipidmaps:LMFA07050153
lipidmapsM:LMFA07050153
QHHKKMYHDBRONY-VKBDFPRVSA-N 		(S)-3-hydroxybutanoyl-CoA
(3S)-3-hydroxybutanoyl-CoA
(S)-3-hydroxybutyroyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 4:0
L(+)-3-hydroxybutyroyl-CoA
L(+)-beta-hydroxybutyroyl-CoA
L-3-hydroxybutanoyl-CoA
O

metacyc.compound:S-3-HYDROXYBUTANOYL-COA
metacycM:S-3-HYDROXYBUTANOYL-COA
QHHKKMYHDBRONY-VKBDFPRVSA-J 		(S)-3-hydroxybutanoyl-CoA
L-3-hydroxybutyryl-CoA

chebi:11048
chebi:18749
chebi:394
chebi:39978
biggM:M_3hbcoa
keggC:M_C01144
seedM:M_cpd00842
vmhM:M_3hbcoa 		secondary/obsolete/fantasy identifier