RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135013
RefMet name	3-Hydroxypalmitoyl-CoA
Alternative name	CoA 16:0;3OH
Systematic name	3S-hydroxyhexadecanoyl-CoA
Synonyms	PubChem Synonyms
Sum Composition	CoA 16:0;O	View other entries in RefMet with this sum composition
Exact mass	1021.339799 (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	C37H66N7O18P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4430 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56, 57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H 3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30?,31-,32-,36+/m0/s1
InChIKey	DEHLMTDDPWDRDR-LUWNQMSLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCC[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([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(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-Hydroxypalmitoyl-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-Hydroxypalmitoyl-CoA
External Links
Pubchem CID	16061160
ChEBI ID	165614
KEGG ID	C05258
HMDB ID	HMDB0062261
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R04737	(S)-3-Hydroxyhexadecanoyl-CoA + NAD+ <=> 3-Oxopalmitoyl-CoA + NADH + H+	(S)-3-Hydroxyhexadecanoyl-CoA:NAD+ oxidoreductase
R04738	(S)-3-Hydroxyhexadecanoyl-CoA <=> trans-Hexadec-2-enoyl-CoA + H2O	(S)-3-Hydroxyhexadecanoyl-CoA hydro-lyase

Table of KEGG human pathways containing 3-Hydroxypalmitoyl-CoA

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