RefMet Compound Details

RefMet IDRM0155218
MW structure51770 (View MW Metabolite Database details)
RefMet name3-Hydroxyoctanoyl-CoA
Alternative nameCoA 8:0;3OH
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILESCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23
)O1)O)OP(=O)(O)O)O)O
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Sum CompositionCoA 8:0;O View other entries in RefMet with this sum composition
Exact mass909.214599 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC29H50N7O18P3SView other entries in RefMet with this formula
InChIInChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-
23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,4
6,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1
InChIKeyATVGTMKWKDUCMS-JWBYWSJJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID11966193
ChEBI ID28573
Annotation level2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Hydroxyoctanoyl-CoA

Rxn IDKEGG ReactionEnzyme
R04745 (S)-3-Hydroxyoctanoyl-CoA + NAD+ <=> 3-Oxooctanoyl-CoA + NADH + H+(S)-hydroxyoctanoyl-CoA:NAD+ oxidoreductase
R04746 (S)-3-Hydroxyoctanoyl-CoA <=> trans-Oct-2-enoyl-CoA + H2O(S)-Hydroxyoctanoyl-CoA hydro-lyase

Table of KEGG human pathways containing 3-Hydroxyoctanoyl-CoA

Pathway IDHuman Pathway# of reactions
hsa00062 Fatty acid elongation 2
hsa00071 Fatty acid degradation 2
hsa01212 Fatty acid metabolism 2
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