RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153948
RefMet name	2E-Hexadecenoyl-CoA
Alternative name	CoA 16:1(2E)
Systematic name	2E-hexadecenoyl-CoA
Synonyms	PubChem Synonyms
Sum Composition	CoA 16:1	View other entries in RefMet with this sum composition
Exact mass	1003.329234 (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	C37H64N7O17P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4419 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56) 61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H 2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30?,31+,32+,36-/m1/s1
InChIKey	JUPAQFRKPHPXLD-MRQAMEQYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCC/C=C/C(=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 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 2E-Hexadecenoyl-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 2E-Hexadecenoyl-CoA
External Links
Pubchem CID	16061165
ChEBI ID	165612
KEGG ID	C05272
HMDB ID	HMDB0003945
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 2E-Hexadecenoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01278	Palmitoyl-CoA + NADP+ <=> trans-Hexadec-2-enoyl-CoA + NADPH + H+	hexadecanoyl-CoA:NADP+ trans-2-oxidoreductase
R01279	Palmitoyl-CoA + FAD <=> trans-Hexadec-2-enoyl-CoA + FADH2	palmitoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R04738	(S)-3-Hydroxyhexadecanoyl-CoA <=> trans-Hexadec-2-enoyl-CoA + H2O	(S)-3-Hydroxyhexadecanoyl-CoA hydro-lyase

Table of KEGG human pathways containing 2E-Hexadecenoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01212	Fatty acid metabolism	3
hsa00062	Fatty acid elongation	2
hsa00071	Fatty acid degradation	2