RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139033
RefMet name	(R)-4'-Phosphopantothenic acid
Systematic name	3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	299.077003 (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	C9H18NO8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50302 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChIKey	XHFVGHPGDLDEQO-ZETCQYMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of (R)-4'-Phosphopantothenic acid 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 (R)-4'-Phosphopantothenic acid
External Links
Pubchem CID	41635
ChEBI ID	15905
KEGG ID	C03492
HMDB ID	HMDB0001016
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 (R)-4'-Phosphopantothenic acid

Rxn ID	KEGG Reaction	Enzyme
R03018	ATP + Pantothenate <=> ADP + D-4'-Phosphopantothenate	ATP:pantothenate 4'-phosphotransferase
R04230	ATP + D-4'-Phosphopantothenate + L-Cysteine <=> AMP + Diphosphate + (R)-4'-Phosphopantothenoyl-L-cysteine	(R)-4'-phosphopantothenate:L-cysteine ligase (ATP-utilizing)
R04231	CTP + D-4'-Phosphopantothenate + L-Cysteine <=> CMP + Diphosphate + (R)-4'-Phosphopantothenoyl-L-cysteine	(R)-4'-phosphopantothenate:L-cysteine ligase

Table of KEGG human pathways containing (R)-4'-Phosphopantothenic acid

Pathway ID	Human Pathway	# of reactions
hsa00770	Pantothenate and CoA biosynthesis	2
hsa01100	Metabolic pathways	1
hsa01240	Biosynthesis of cofactors	1