Bovine Metabolome Database: Showing metabocard for 3'-phosphonato-5'-adenylyl Sulfate(4-) (BMDB0096242)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:03:32 UTC

Update Date

2020-04-22 18:56:57 UTC

BMDB ID

BMDB0096242

Secondary Accession Numbers

BMDB96242

Metabolite Identification

Common Name

3'-phosphonato-5'-adenylyl Sulfate(4-)

Description

3'-phosphonato-5'-adenylyl Sulfate(4-), also known as 3'-phosphonatoadenosine 5'-phosphosulfate or PAPS, 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. Based on a literature review a significant number of articles have been published on 3'-phosphonato-5'-adenylyl Sulfate(4-).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
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 sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)	HMDB
PAPS	HMDB
PAPS tetraanion	HMDB
PAPS(4-)	HMDB
3'-Phosphoadenylyl sulfuric acid	HMDB
3'-Phosphoadenylyl sulphate	HMDB
3'-Phosphoadenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulphate	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphate tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)	HMDB
Phosphoadenosine phosphosulfate	HMDB
Phosphosulfate, phosphoadenosine	HMDB
Adenosine-3'-phosphate-5'-phosphosulfate	HMDB
Adenosine 3' phosphate 5' phosphosulfate	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Molecular Weight

507.26

Monoisotopic Molecular Weight

506.986230733

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 Number

Not 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 Key

GACDQMDRPRGCTN-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.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.65	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2901310000-a33e993c071bb792b6f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900100000-91538fd4e2b64f203e05	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3900000000-f96ffb936f26966b7a51	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a7i-4900150000-72bfa7da97da01f8a1a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-6900000000-c33a5254e78e91e7e0b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-cac8848466e032b4a3ca	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-ba006402f6f0af41d779	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ri-0402920000-7d549a97dd2276b8b754	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qi-0439100000-94b8e2004e4fb012c91d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-63709bad7395f9f33acc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-94a8fdc8360cf2577ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-8900000000-0b1152e8f0b7373e9349	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0062646

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034848

KNApSAcK ID

Not Available

Chemspider ID

965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

990

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3'-phosphonato-5'-adenylyl Sulfate(4-) (BMDB0096242)

Structure for BMDB0096242 (3'-phosphonato-5'-adenylyl Sulfate(4-))