RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153971
RefMet name	OPC4-CoA
Synonyms	PubChem Synonyms
Sum Composition	CoA 14:3;O	View other entries in RefMet with this sum composition
Exact mass	987.261549 (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	C35H56N7O18P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41126 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55) 60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1 -3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21?,22-,24+,28?,29-,30-,34+/m0/s1
InChIKey	YYUZYSVPFVOYLB-UQUDIQHQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C[C@H]1C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C@H](n3cnc4c(N)ncnc34)O2)O)OP(=O)(O)O)O)CCC1=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 OPC4-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 OPC4-CoA
External Links
Pubchem CID	53480659
ChEBI ID	80456
KEGG ID	C16335
HMDB ID	HMDB0011113
Chemspider ID	24766542
MetaCyc ID	CPD-11525
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 OPC4-CoA

Rxn ID	KEGG Reaction	Enzyme
R07895	OPC4-CoA + Acetyl-CoA <=> CoA + 3-Oxo-OPC6-CoA	OPC4-CoA + Acetyl-CoA <=> CoA + 3-Oxo-OPC6-CoA
R07896	OPC4-CoA + FAD <=> trans-2-Enoyl-OPC4-CoA + FADH2	OPC4-CoA + FAD <=> trans-2-Enoyl-OPC4-CoA + FADH2

Table of KEGG human pathways containing OPC4-CoA

Pathway ID	Human Pathway	# of reactions
hsa00592	alpha-Linolenic acid metabolism	2