RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153997
RefMet name	2E-Octadecenoyl-CoA
Alternative name	CoA 18:1(2E)
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms	PubChem Synonyms
Sum Composition	CoA 18:1	View other entries in RefMet with this sum composition
Exact mass	1031.360534 (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	C39H68N7O17P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	57455 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66( 57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17, 20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey	NBCCUIHOHUKBMK-ZDDAFBBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCC/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@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-Octadecenoyl-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-Octadecenoyl-CoA
External Links
Pubchem CID	24906330
LIPID MAPS	LMFA07050385
ChEBI ID	50570
KEGG ID	C16218
HMDB ID	HMDB0062633
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-Octadecenoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R07760	3-Hydroxyoctadecanoyl-CoA <=> (2E)-Octadecenoyl-CoA + H2O	3-Hydroxyoctadecanoyl-CoA <=> (2E)-Octadecenoyl-CoA + H2O
R07761	(2E)-Octadecenoyl-CoA + NADPH + H+ <=> Stearoyl-CoA + NADP+	octadecanoyl-CoA:NADP+ trans-2-oxidoreductase

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

Pathway ID	Human Pathway	# of reactions
hsa01212	Fatty acid metabolism	2