RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155815
RefMet name	2E-Tetradecenoyl-CoA
Alternative name	CoA 14:1(2E)
Systematic name	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Sum Composition	CoA 14:1	View other entries in RefMet with this sum composition
Exact mass	975.297934 (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	C35H60N7O17P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87206 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61( 51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H 3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1
InChIKey	MBCVYCOKMMMWLX-IKUURZALSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(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 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-Tetradecenoyl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 2E-Tetradecenoyl-CoA
External Links
Pubchem CID	5280767
ChEBI ID	27721
KEGG ID	C05273
HMDB ID	HMDB0003946
Chemspider ID	4444333
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-Tetradecenoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R03989	Tetradecanoyl-CoA + NADP+ <=> trans-Tetradec-2-enoyl-CoA + NADPH + H+	trans-Tetradec-2-enoyl-CoA reductase
R03990	Tetradecanoyl-CoA + FAD <=> trans-Tetradec-2-enoyl-CoA + FADH2	tetradecanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R04740	(S)-3-Hydroxytetradecanoyl-CoA <=> trans-Tetradec-2-enoyl-CoA + H2O	(S)-3-Hydroxytetradecanoyl-CoA hydro-lyase

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

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