RefMet Compound Details

MW structure	37541 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Pubchem CID	10238
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
R00531	Adenylyl sulfate + H2O <=> AMP + Sulfate	Adenylylsulfate sulfohydrolase
R00509	ATP + Adenylyl sulfate <=> ADP + 3'-Phosphoadenylyl sulfate	ATP:adenylylsulfate 3'-phosphotransferase
R00529	ATP + Sulfate <=> Diphosphate + Adenylyl sulfate	ATP:sulfate adenylyltransferase
R00508	3'-Phosphoadenylyl sulfate + H2O <=> Adenylyl sulfate + Orthophosphate	3'-phospho-5'-adenylyl sulfate 3'-phosphohydrolase
R00530	ADP + Sulfate <=> Orthophosphate + Adenylyl sulfate	ADP:sulfate adenylyltransferase

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