RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136105
RefMet name	3'-Dephospho-CoA
Systematic name	[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
Synonyms	PubChem Synonyms
Exact mass	687.148886 (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	C21H35N7O13P2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37758 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27 -13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16? ,20-/m1/s1
InChIKey	KDTSHFARGAKYJN-IBOSZNHHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)[C@H](C(=O)NCCC(=O)NCCS)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'-Dephospho-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 3'-Dephospho-CoA
External Links
Pubchem CID	439335
LIPID MAPS	LMFA07050315
ChEBI ID	15468
KEGG ID	C00882
HMDB ID	HMDB0001373
Chemspider ID	388463
MetaCyc ID	DEPHOSPHO-COA
Spectral data for 3'-Dephospho-CoA standards
MassBank(EU)	View MS spectra
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 3'-Dephospho-CoA

Rxn ID	KEGG Reaction	Enzyme
R00130	ATP + Dephospho-CoA <=> ADP + CoA	ATP:dephospho-CoA 3'-phosphotransferase
R03035	ATP + Pantetheine 4'-phosphate <=> Diphosphate + Dephospho-CoA	ATP:pantetheine-4'-phosphate adenylyltransferase
R03036	Dephospho-CoA + H2O <=> Pantetheine 4'-phosphate + AMP	Dephospho-CoA nucleotidohydrolase
R12608	GTP + Dephospho-CoA <=> GDP + CoA	GTP:3'-dephospho-CoA 3'-phosphotransferase

Table of KEGG human pathways containing 3'-Dephospho-CoA

Pathway ID	Human Pathway	# of reactions
hsa00770	Pantothenate and CoA biosynthesis	3
hsa01100	Metabolic pathways	1