RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160240
RefMet name	3-Hydroxy-3-methylglutaryl-CoA
Alternative name	CoA DC(5:0;3OH,3Me
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms	PubChem Synonyms
Sum Composition	CoA(6:0(OH))	View other entries in RefMet with this sum composition
Exact mass	911.157479 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C27H44N7O20P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53577 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14- 20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,3 6,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
InChIKey	CABVTRNMFUVUDM-SJBCKIPMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of 3-Hydroxy-3-methylglutaryl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 3-Hydroxy-3-methylglutaryl-CoA
External Links
Pubchem CID	91506
LIPID MAPS	LMFA07050209
ChEBI ID	11814
KEGG ID	C00356
HMDB ID	HMDB0001375
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Hydroxy-3-methylglutaryl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01360	(S)-3-Hydroxy-3-methylglutaryl-CoA <=> Acetyl-CoA + Acetoacetate	(S)-3-hydroxy-3-methylglutaryl-CoA acetoacetate-lyase (acetyl-CoA-forming)
R01978	(S)-3-Hydroxy-3-methylglutaryl-CoA + CoA <=> Acetyl-CoA + H2O + Acetoacetyl-CoA	acetyl-CoA:acetoacetyl-CoA C-acetyltransferase (thioester-hydrolysing, carboxymethyl-forming)
R02082	(R)-Mevalonate + CoA + 2 NADP+ <=> (S)-3-Hydroxy-3-methylglutaryl-CoA + 2 NADPH + 2 H+	(R)-Mevalonate:NADP+ oxidoreductase (CoA acylating)
R02085	(S)-3-Hydroxy-3-methylglutaryl-CoA <=> 3-Methylglutaconyl-CoA + H2O	(S)-3-Hydroxy-3-methylglutaryl-CoA hydro-lyase (trans-3-methylglutaconyl-CoA-forming)

Table of KEGG human pathways containing 3-Hydroxy-3-methylglutaryl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00280	Valine, leucine and isoleucine degradation	3
hsa00072	Synthesis and degradation of ketone bodies	2
hsa00650	Butanoate metabolism	2
hsa00900	Terpenoid backbone biosynthesis	2