EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:58339 - 3'-phosphonato-5'-adenylyl sulfate(4−)

ChEBI IDCHEBI:58339
ChEBI Name3'-phosphonato-5'-adenylyl sulfate(4−)
Stars
ASCII Name3'-phosphonato-5'-adenylyl sulfate(4-)
DefinitionA quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3.
Last Modified21 January 2016
DownloadsMolfile
FormulaC10H11N5O13P2S
Net Charge-4
Average Mass503.235
Monoisotopic Mass502.95712
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
InChIInChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1
InChIKeyGACDQMDRPRGCTN-KQYNXXCUSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339) has role human metabolite (CHEBI:77746)
3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339) is a organophosphate oxoanion (CHEBI:58945)
3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339) is a organosulfate oxoanion (CHEBI:58958)
3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339) is conjugate base of 3'-phospho-5'-adenylyl sulfate (CHEBI:17980)
Incoming Relation(s)
3'-phospho-5'-adenylyl sulfate (CHEBI:17980) is conjugate acid of 3'-phosphonato-5'-adenylyl sulfate(4−) (CHEBI:58339)
IUPAC Name 
3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine
Synonyms  Source
3'-phosphonato-5'-adenylyl sulfateChEBI
3'-phosphonato-5'-adenylyl sulfate tetraanionChEBI
PAPS tetraanionChEBI
3'-phosphonatoadenosine 5'-phosphosulfate tetraanionChEBI
3'-phosphonatoadenosine 5'-phosphosulfate(4−)ChEBI
3'-phosphonatoadenosine 5'-phosphosulfateChEBI
UniProt Name  Source
3'-phosphoadenylyl sulfateUniProt
Registry NumbersSources
Reaxys:8173805Reaxys