RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157554
RefMet name	Adenosine phosphosulfate
Systematic name	[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Synonyms	PubChem Synonyms
Exact mass	427.019899 (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	C10H14N5O10PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37541 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,1 8,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey	IRLPACMLTUPBCL-KQYNXXCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Distribution of Adenosine phosphosulfate 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 Adenosine phosphosulfate
External Links
Pubchem CID	10238
ChEBI ID	17709
KEGG ID	C00224
HMDB ID	HMDB0001003
Chemspider ID	9821
MetaCyc ID	APS
Spectral data for Adenosine phosphosulfate standards
NP-MRD ID(NMR)	View NMR spectra
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 Adenosine phosphosulfate

Rxn ID	KEGG Reaction	Enzyme
R00508	3'-Phosphoadenylyl sulfate + H2O <=> Adenylyl sulfate + Orthophosphate	3'-phospho-5'-adenylyl sulfate 3'-phosphohydrolase
R00509	ATP + Adenylyl sulfate <=> ADP + 3'-Phosphoadenylyl sulfate	ATP:adenylylsulfate 3'-phosphotransferase
R00529	ATP + Sulfate <=> Diphosphate + Adenylyl sulfate	ATP:sulfate adenylyltransferase
R00530	ADP + Sulfate <=> Orthophosphate + Adenylyl sulfate	ADP:sulfate adenylyltransferase
R00531	Adenylyl sulfate + H2O <=> AMP + Sulfate	Adenylylsulfate sulfohydrolase

Table of KEGG human pathways containing Adenosine phosphosulfate

Pathway ID	Human Pathway	# of reactions
hsa00920	Sulfur metabolism	3
hsa00230	Purine metabolism	2
hsa01100	Metabolic pathways	2