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3-hydroxybutanoyl-CoA

PropertiesImage
MNX_IDMNXM1364141 Image of MNXM1364141
referencechebi:78611
formulaC25H38N7O18P3S
global charge-4
mol weight849.599
InChIKeyQHHKKMYHDBRONY-RMNRSTNRSA-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
SMILESCC(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 MNXM1364141
SMILES (mnx)[CH3:1][CH: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)11
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:78611
chebi:78611
QHHKKMYHDBRONY-RMNRSTNRSA-J 		3-hydroxybutanoyl-CoA
3-hydroxybutanoyl-CoA(4-)
3-hydroxybutyryl-CoA(4-)
beta-hydroxybutanoyl-CoA(4-)
beta-hydroxybutyryl-CoA(4-)

vmhM:3hbnlcoa
vmhmetabolite:3hbnlcoa
QHHKKMYHDBRONY-RMNRSTNRSA-N 		3-Hydroxybutanoyl-CoA

seed.compound:cpd03043
seedM:cpd03043
QHHKKMYHDBRONY-RMNRSTNRSA-J 		3-Hydroxybutanoyl-CoA
(3R)-3-Hydroxybutanoyl-CoA
(3R)-3-hydroxybutanoyl-CoA
(R)-3-hydroxybutanoyl-CoA
3-Hydroxybutyryl-CoA
3-OH-butyryl-CoA
3-hydroxybutanoyl-CoA
3-hydroxybutyryl-CoA
3hc4coa
D-3-hydroxybutyryl-CoA
M_3_Hydroxybutyryl_CoA
OH-butyryl-CoA
beta-hydroxybutyryl-CoA
beta-hydroxybutyryl-S-CoA
hydroxy-butyryl-CoA

sabiork.compound:7745
sabiorkM:7745
kegg.compound:C05116
keggC:C05116
QHHKKMYHDBRONY-RMNRSTNRSA-N 		3-Hydroxybutanoyl-CoA
3-Hydroxybutyryl-CoA

SLM:000390090
slm:000390090
QHHKKMYHDBRONY-RMNRSTNRSA-J 		3-hydroxybutanoyl-CoA

CHEBI:37050
chebi:37050
QHHKKMYHDBRONY-RMNRSTNRSA-N 		3-hydroxybutanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxybutanoyl-CoA
3-Hydroxybutyryl-coa
3-Hydroxybutyryl-coenzyme A
Coenzyme A, S-(3-hydroxybutanoate)
S-(3-hydroxybutanoyl)-CoA
S-(3-hydroxybutanoyl)-coenzyme A
S-(3-hydroxybutyryl)-CoA
S-(3-hydroxybutyryl)-coenzyme A
beta-Hydroxybutyryl-coa
beta-Hydroxybutyryl-coenzyme A

lipidmaps:LMFA07050212
lipidmapsM:LMFA07050212
QHHKKMYHDBRONY-RMNRSTNRSA-N 		3-hydroxybutyryl-CoA
3-hydroxybutanoyl-CoA
CoA 4:0
O
S-(3-hydroxybutanoyl)-CoA
S-(3-hydroxybutanoyl)-coenzyme A
S-(3-hydroxybutyryl)-CoA
S-(3-hydroxybutyryl)-coenzyme A

envipath:...c244c9e50982
envipathM:...c244c9e50982
QHHKKMYHDBRONY-RMNRSTNRSA-K 		compound 0056166

chebi:1541
chebi:20068
keggC:M_C05116
seedM:M_cpd03043
vmhM:M_3hbnlcoa 		secondary/obsolete/fantasy identifier