ContaminantDB: phosphoadenosine-5'-phosphosulfate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 02:00:06 UTC

Update Date

2016-11-09 01:22:39 UTC

Accession Number

CHEM042370

Identification

Common Name

phosphoadenosine-5'-phosphosulfate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical 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

C₁₀H₁₁N₅O₁₃P₂S

Average Molecular Mass

503.230 g/mol

Monoisotopic Mass

502.957 g/mol

CAS Registry Number

Not Available

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

SMILES

[H][C@]1(COP([O-])(=O)OS([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

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)/p-4/t4-,6-,7-,10-/m1/s1

InChI Key

GACDQMDRPRGCTN-KQYNXXCUSA-J

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Sugar acid
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraric acid (CHEBI:15674 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.05 g/L	ALOGPS
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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2901310000-a33e993c071bb792b6f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900100000-91538fd4e2b64f203e05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3900000000-f96ffb936f26966b7a51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a7i-4900150000-72bfa7da97da01f8a1a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-6900000000-c33a5254e78e91e7e0b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-cac8848466e032b4a3ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-ba006402f6f0af41d779	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ri-0402920000-7d549a97dd2276b8b754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qi-0439100000-94b8e2004e4fb012c91d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-63709bad7395f9f33acc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-94a8fdc8360cf2577ca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-8900000000-0b1152e8f0b7373e9349	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0062646

FooDB ID

FDB034848

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

990

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

phosphoadenosine-5'-phosphosulfate (CHEM042370)

Structure for CHEM042370: phosphoadenosine-5'-phosphosulfate