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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:57:49 UTC
HMDB IDHMDB0001003
Secondary Accession Numbers
  • HMDB01003
Metabolite Identification
Common NameAdenosine phosphosulfate
DescriptionAdenosine phosphosulfate, also known as adenylylsulfate or adenosine sulfatophosphate, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Adenosine phosphosulfate exists in all living species, ranging from bacteria to humans. Within humans, adenosine phosphosulfate participates in a number of enzymatic reactions. In particular, adenosine phosphosulfate can be biosynthesized from sulfate through the action of the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2. In addition, adenosine phosphosulfate can be converted into phosphoadenosine phosphosulfate; which is catalyzed by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2. In humans, adenosine phosphosulfate is involved in sulfate/sulfite metabolism. Outside of the human body, Adenosine phosphosulfate has been detected, but not quantified in several different foods, such as chia, yardlong beans, swiss chards, sapodilla, and chicory leaves. This could make adenosine phosphosulfate a potential biomarker for the consumption of these foods. An adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups.
Structure
Data?1594312677
Synonyms
ValueSource
Adenosine 5'-phosphosulfateChEBI
ADENOSINE-5'-phosphosulfATEChEBI
AdenylylsulfateChEBI
APSChEBI
5'-Adenylyl sulfateKegg
Adenosine 5'-phosphosulfuric acidGenerator
Adenosine 5'-phosphosulphateGenerator
Adenosine 5'-phosphosulphuric acidGenerator
ADENOSINE-5'-phosphosulfuric acidGenerator
ADENOSINE-5'-phosphosulphateGenerator
ADENOSINE-5'-phosphosulphuric acidGenerator
Adenylylsulfuric acidGenerator
AdenylylsulphateGenerator
Adenylylsulphuric acidGenerator
5'-Adenylyl sulfuric acidGenerator
5'-Adenylyl sulphateGenerator
5'-Adenylyl sulphuric acidGenerator
Adenosine phosphosulfuric acidGenerator
Adenosine phosphosulphateGenerator
Adenosine phosphosulphuric acidGenerator
Adenosine 5'-sulphatophosphateHMDB
Adenosine sulfatophosphateHMDB
Adenylic acid monoanhydride with sulfurateHMDB
Adenylic acid monoanhydride with sulfuric acidHMDB
Adenylyl sulfateHMDB
Adenylyl sulphateHMDB
Adenylyl-sulfateHMDB
Adenylyl-sulphateHMDB
AMPSHMDB
PhosphosulfateHMDB
PhosphosulphateHMDB
SulfatophosphateHMDB
5'-Phosphosulfate, adenosineHMDB
Adenosine 5' phosphosulfateHMDB
Phospho adenylsulfateHMDB
Phospho-adenylsulfateHMDB
Phosphosulfate, adenosineHMDB
Sulfate, adenylylHMDB
5’-Adenylyl sulfateHMDB
5’-Adenylyl sulphateHMDB
Adenosine 5'-monophosphosulfateHMDB
Adenosine 5'-monophosphosulphateHMDB
Adenosine 5'-sulfatophosphateHMDB
Adenosine 5’-monophosphosulfateHMDB
Adenosine 5’-monophosphosulphateHMDB
Adenosine 5’-phosphosulfateHMDB
Adenosine 5’-phosphosulphateHMDB
Adenosine 5’-sulfatophosphateHMDB
Chemical FormulaC10H14N5O10PS
Average Molecular Weight427.284
Monoisotopic Molecular Weight427.019898895
IUPAC Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional Nameadenosine phosphosulfate
CAS Registry Number485-84-7
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O
InChI Identifier
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,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChI KeyIRLPACMLTUPBCL-KQYNXXCUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Pyrimidine
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral Properties

Experimental Collision Cross Sections

PredictorAdduct TypeData SourceCCS Value (Å2)Reference
AllCCS[M-H]-Not Available180.478http://allccs.zhulab.cn/database/detail?ID=AllCCS00000113
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.29 g/LALOGPS
logP10(-1.6) g/LALOGPS
logP10(-5.6) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area229.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity84.06 m³·mol⁻¹ChemAxon
Polarizability35.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+191.30331661259
DarkChem[M-H]-183.98331661259
AllCCS[M+H]+187.32832859911
AllCCS[M-H]-179.78232859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Adenosine phosphosulfate,1TMS,#1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3566.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TMS,#2C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213562.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TMS,#3C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O3613.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TMS,#4C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OS(=O)(=O)O3590.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TMS,#5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O3611.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C3451.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3497.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3476.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3482.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#5C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C213497.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#6C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213468.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3480.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OS(=O)(=O)O[Si](C)(C)C3517.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#9C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O3561.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#10C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](O)[C@H]1O3534.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TMS,#11C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C3521.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3816.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TBDMS,#2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213816.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TBDMS,#3CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O3851.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TBDMS,#4CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OS(=O)(=O)O3805.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,1TBDMS,#5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O3816.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C3902.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3955.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3907.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3855.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C213954.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#6CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213894.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3860.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C3935.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3951.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#10CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](O)[C@H]1O3887.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Adenosine phosphosulfate,2TBDMS,#11CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C3896.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adenosine phosphosulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2911100000-c7b3ba6ec47b4fb3e8322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenosine phosphosulfate GC-MS (2 TMS) - 70eV, Positivesplash10-055b-7693530000-45cc4add4821e6fea5ef2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenosine phosphosulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 10V, Positive-QTOFsplash10-000i-0912300000-29cd6f42fa9d4c6c44552015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 20V, Positive-QTOFsplash10-000i-0901000000-018ae7ee1fc1b662ec072015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 40V, Positive-QTOFsplash10-000i-1900000000-861a01467a0191dcd31a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 10V, Negative-QTOFsplash10-0059-0901600000-785b903b29133cefd0bc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 20V, Negative-QTOFsplash10-003r-3900000000-d2245ba9a6f6bf6d02172015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 40V, Negative-QTOFsplash10-056r-9700000000-3f4588ade18801775bec2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 10V, Positive-QTOFsplash10-004i-0200900000-b10f97ec4ef8bff7823c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 20V, Positive-QTOFsplash10-000i-0911000000-4563fb5a2cb7fd85ab982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 40V, Positive-QTOFsplash10-000i-0900000000-5a937b62fdf69d1987002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 10V, Negative-QTOFsplash10-004i-0100900000-a398ce6fc250a971f0682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 20V, Negative-QTOFsplash10-056r-6900300000-d9d41d4bc70263df82212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosine phosphosulfate 40V, Negative-QTOFsplash10-004j-9200000000-979bc3001281c5d769622021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Fibroblasts
  • Pancreas
  • Platelet
  • Prostate
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03708
Phenol Explorer Compound IDNot Available
FooDB IDFDB022362
KNApSAcK IDC00007445
Chemspider ID9821
KEGG Compound IDC00224
BioCyc IDAPS
BiGG ID34307
Wikipedia LinkNot Available
METLIN ID5933
PubChem Compound10238
PDB IDNot Available
ChEBI ID17709
Food Biomarker OntologyNot Available
VMH IDAPS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Raju U, Kadner S, Levitz M, Kaganowicz A, Blaustein A: Glucosiduronidation and esterification of androsterone by human breast tumors in vitro. Steroids. 1981 Apr;37(4):399-407. [PubMed:7245287 ]
  2. Mateos-Trigos G, Evans RJ, Heath MF: Effects of P2Y(1) and P2Y(12) receptor antagonists on ADP-induced shape change of equine platelets: comparison with human platelets. Platelets. 2002 Aug-Sep;13(5-6):285-92. [PubMed:12189014 ]
  3. Chou HC, Lang NP, Kadlubar FF: Metabolic activation of N-hydroxy arylamines and N-hydroxy heterocyclic amines by human sulfotransferase(s). Cancer Res. 1995 Feb 1;55(3):525-9. [PubMed:7834621 ]
  4. Al-Buheissi SZ, Patel HR, Meinl W, Hewer A, Bryan RL, Glatt H, Miller RA, Phillips DH: N-Acetyltransferase and sulfotransferase activity in human prostate: potential for carcinogen activation. Pharmacogenet Genomics. 2006 Jun;16(6):391-9. [PubMed:16708048 ]
  5. Keogh JR, Wolf MF, Overend ME, Tang L, Eaton JW: Biocompatibility of sulphonated polyurethane surfaces. Biomaterials. 1996 Oct;17(20):1987-94. [PubMed:8894093 ]
  6. Eto Y, Tokoro T, Handa T, Herschkowitz NN, Rennert OM: Acid mucopolysaccharide (AMPS) abnormality in multiple sulfatase deficiency: chemical compositions of AMPS in urine and liver. Pediatr Res. 1982 May;16(5):395-9. [PubMed:6212904 ]
  7. Slomiany BL, Liau YH, Sarosiek J, Tsukada H, Mizuta K, Rosenthal W, Slomiany A: Sulfation of glycolipids by human gastric mucosa in disease. Digestion. 1987;36(4):246-52. [PubMed:3475228 ]
  8. Eklund E, Roden L, Malmstrom M, Malmstrom A: Dermatan is a better substrate for 4-O-sulfation than chondroitin: implications in the generation of 4-O-sulfated, L-iduronate-rich galactosaminoglycans. Arch Biochem Biophys. 2000 Nov 15;383(2):171-7. [PubMed:11185550 ]

Enzymes

General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Converts adenosine 3'-phosphate 5'-phosphosulfate (PAPS) to adenosine 5'-phosphosulfate (APS) and 3'(2')-phosphoadenosine 5'- phosphate (PAP) to AMP. Has 1000-fold lower activity towards inositol 1,4-bisphosphate (Ins(1,4)P2) and inositol 1,3,4-trisphosphate (Ins(1,3,4)P3), but does not hydrolyze Ins(1)P, Ins(3,4)P2, Ins(1,3,4,5)P4 or InsP6.
Gene Name:
BPNT1
Uniprot ID:
O95861
Molecular weight:
33392.035
Reactions
Phosphoadenosine phosphosulfate + Water → Adenosine phosphosulfate + Phosphatedetails
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
Reactions
Adenosine triphosphate + Oat gum → Pyrophosphate + Adenosine phosphosulfatedetails
Adenosine triphosphate + Adenosine phosphosulfate → ADP + Phosphoadenosine phosphosulfatedetails
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:
PAPSS2
Uniprot ID:
O95340
Molecular weight:
69969.8
Reactions
Adenosine triphosphate + Oat gum → Pyrophosphate + Adenosine phosphosulfatedetails
Adenosine triphosphate + Adenosine phosphosulfate → ADP + Phosphoadenosine phosphosulfatedetails
General function:
Involved in transmembrane transport
Specific function:
Mediates the transport of adenosine 3'-phospho 5'- phosphosulfate (PAPS), from cytosol into Golgi. PAPS is a universal sulfuryl donor for sulfation events that take place in the Golgi. May indirectly participate in activation of the NF- kappa-B and MAPK pathways
Gene Name:
SLC35B2
Uniprot ID:
Q8TB61
Molecular weight:
47514.3
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
May play a role in the formation of skeletal elements derived through endochondral ossification, possibly by clearing adenosine 3',5'-bisphosphate produced by Golgi sulfotransferases during glycosaminoglycan sulfation (By similarity).
Gene Name:
IMPAD1
Uniprot ID:
Q9NX62
Molecular weight:
38681.15
Reactions
Phosphoadenosine phosphosulfate + Water → Adenosine phosphosulfate + Phosphatedetails
General function:
Involved in transmembrane transport
Specific function:
Mediates the transport of adenosine 3'-phospho 5'- phosphosulfate (PAPS), from cytosol into Golgi. PAPS is a universal sulfuryl donor for sulfation events that take place in the Golgi. Compensates for the insufficient expression of SLC35B2/PAPST1 during the synthesis of sulfated glycoconjugates in the colon
Gene Name:
SLC35B3
Uniprot ID:
Q9H1N7
Molecular weight:
44592.3