ContaminantDB: Glyceric acid 1,3-biphosphate

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:31:35 UTC

Update Date

2016-11-09 01:21:15 UTC

Accession Number

CHEM035146

Identification

Common Name

Glyceric acid 1,3-biphosphate

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
Glycerate 1,3-biphosphate	Generator
Glyceric acid 1,3-biphosphoric acid	Generator
3-Phosphoglyceroyl phosphate	MeSH
1,3-Biphosphoglyceric acid	MeSH
1,3-Bisphosphoglycerate	MeSH
1,3-Diphosphoglycerate	MeSH
1,3-Biphosphoglycerate	HMDB
1,3-Bis-phosphoglycerate	HMDB
1,3-Diphosphateglycerate	HMDB
13-DPG	HMDB
2-Hydroxy-3-(phosphonooxy)-propanoate	HMDB
2-Hydroxy-3-(phosphonooxy)-propanoic acid	HMDB
2-Hydroxy-3-(phosphonooxy)-propanoic acid 1-anhydride with phosphorate	HMDB
2-Hydroxy-3-(phosphonooxy)-propanoic acid 1-anhydride with phosphoric acid	HMDB
3-P-Glyceroyl-P	HMDB
3-phospho-D-Glyceroyl phosphate	HMDB
3-phospho-D-Glyceroyl-phosphate	HMDB
3-Phosphoglyceroyl-P	HMDB
3-Phosphoglyceroyl-phosphate	HMDB
DPG	HMDB
Glycerate 1,3-bisphosphate	HMDB
Glycerate 1,3-diphosphate	HMDB
P-Glyceroyl-P	HMDB
Phosphoglyceroyl-P	HMDB

Chemical Formula

C₃H₈O₁₀P₂

Average Molecular Mass

266.037 g/mol

Monoisotopic Mass

265.959 g/mol

CAS Registry Number

1981-49-3

IUPAC Name

{[2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

Traditional Name

1,3-bisphosphoglycerate

SMILES

OC(COP(O)(O)=O)C(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)

InChI Key

LJQLQCAXBUHEAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Acyl monophosphates

Alternative Parents

Substituents

Acyl monophosphate
Glyceric_acid
Monoalkyl phosphate
Monosaccharide
Alkyl phosphate
Carboxylic acid salt
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	9.64 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.01	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.42 m³·mol⁻¹	ChemAxon
Polarizability	18.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9500000000-cb3071f9249ee92b7d2c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9230000000-4f86f41b27dd191408b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1950000000-2cde7b5739871a882542	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014m-3910000000-72f2c46eab2036938056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9500000000-c835034f0ac11618922d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-6190000000-6f4870543fc6131d14a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-d9d9c6d217a255d791fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1fef400a1ea8ca54c802	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

HMDB0062758

FooDB ID

FDB022524

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

683

Kegg Compound ID

Not Available

YMDB ID

YMDB00270

ECMDB ID

ECMDB01270

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Glyceric acid 1,3-biphosphate (CHEM035146)

Structure for CHEM035146: Glyceric acid 1,3-biphosphate