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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:17:05 UTC
Update Date2018-05-17 01:54:30 UTC
HMDB IDHMDB0062646
Secondary Accession Numbers
  • HMDB62646
Metabolite Identification
Common Name3'-phosphonato-5'-adenylyl Sulfate(4-)
Description3'-phosphonato-5'-adenylyl Sulfate(4-) is also known as 3'-Phosphonatoadenosine 5'-phosphosulfate or PAPS. 3'-phosphonato-5'-adenylyl Sulfate(4-) is considered to be slightly soluble (in water) and acidic. 3'-phosphonato-5'-adenylyl Sulfate(4-) can be found throughout numerous foods such as Pigeon pea, New Zealand spinachs, White lupines, and Allspices
Structure
Thumb
Synonyms
ValueSource
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)Generator
3'-Phosphoadenylyl sulfateHMDB
3'-Phosphonato-5'-adenylyl sulfateHMDB
3'-Phosphonato-5'-adenylyl sulfate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfateHMDB
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)HMDB
PAPSHMDB
PAPS tetraanionHMDB
PAPS(4-)HMDB
3'-Phosphoadenylyl sulfuric acidHMDB
3'-Phosphoadenylyl sulphateHMDB
3'-Phosphoadenylyl sulphuric acidHMDB
3'-Phosphonato-5'-adenylyl sulfuric acidHMDB
3'-Phosphonato-5'-adenylyl sulphateHMDB
3'-Phosphonato-5'-adenylyl sulphuric acidHMDB
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanionHMDB
3'-Phosphonato-5'-adenylyl sulphate tetraanionHMDB
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acidHMDB
3'-Phosphonatoadenosine 5'-phosphosulphateHMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acidHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)HMDB
Phosphoadenosine phosphosulfateHMDB
Phosphosulfate, phosphoadenosineHMDB
Adenosine-3'-phosphate-5'-phosphosulfateHMDB
Adenosine 3' phosphate 5' phosphosulfateHMDB
Chemical FormulaC10H15N5O13P2S
Average Molecular Weight507.26
Monoisotopic Molecular Weight506.986230733
IUPAC Name[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional Name{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1
InChI Identifier
InChI=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)
InChI KeyGACDQMDRPRGCTN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside 3',5'-bisphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside monophosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Tetrahydrofuran
  • Organic sulfuric acid or derivatives
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.79 g/lALOGPS
LogP-0.04ALOGPS
Predicted Properties
PropertyValueSource
logP-0.65ALOGPS
logP-5.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.93 m³·mol⁻¹ChemAxon
Polarizability39.38 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031110
KNApSAcK IDNot Available
Chemspider ID965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound990
PDB IDNot Available
ChEBI ID58339
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available