MiMeDB: Showing metabocard for (2R)-2-phosphoglyceric acid (MMDBc0054047)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:48:10 UTC

Update Date

2022-09-01 02:26:50 UTC

Metabolite ID

MMDBc0054047

Metabolite Identification

Common Name

(2R)-2-phosphoglyceric acid

Description

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       4.620   0.000   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       5.954  -0.770   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.286   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   10                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Synonyms

Value	Source
2-phosphonato-D-Glyceric acid(3-)	Generator
2-phospho-D-Glycerate	HMDB
2-phospho-D-Glyceric acid	HMDB
2-phosphonato-D-Glycerate	HMDB
2-phosphonato-D-Glycerate trianion	HMDB
2-phosphonato-D-Glyceric acid	HMDB
2-phosphonato-D-Glyceric acid trianion	HMDB

Molecular Formula

C₃H₄O₇P

Average Mass

183.033

Monoisotopic Mass

182.971110207

IUPAC Name

(2R)-3-hydroxy-2-(phosphonooxy)propanoate

Traditional Name

(2R)-3-hydroxy-2-(phosphonooxy)propanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(OP([O-])([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1

InChI Key

GXIURPTVHJPJLF-UWTATZPHSA-K

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sugar acids and derivatives. These 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

Beta-hydroxy acid
Glyceric_acid
Hydroxy acid
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxy monocarboxylic acid anion (CHEBI:58289 )
organophosphate oxoanion (CHEBI:58289 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	70 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.6	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	132.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.85 m³·mol⁻¹	ChemAxon
Polarizability	12.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Cyanobacteria	33	Human
Bacteria	Firmicutes	163	Human feces; Human ; Goat feces; Sheep feces; Catfish ; Cattle ; Human subgingival plaque; Human saliva; Human supragingival plaque
Bacteria	Tenericutes	24	Human ; Goat ; Pig ; Human feces
Bacteria	Proteobacteria	413	Human ; Human feces; Pig ; Cattle ; River trout ; Rat ; Turkey ; Sheep ; Dog ; Lion ; Chicken
Bacteria	Actinobacteria	63	Human ; Human feces; Cattle
Bacteria	Acidobacteria	3
Archaea/Archaea	Crenarchaeota	16
Eukaryota/Fungi	Ascomycota	19	Human feces; Human supragingival plaque
Bacteria	Bacteroidetes	14	Human ; Human feces
Bacteria	Aquificae	4
Archaea/Archaea	Euryarchaeota	37
Bacteria	Spirochaetes	18	Human ; Relapsing fever tick ; Pig
Bacteria	Chloroflexi	10
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Chlorobi	11
Eukaryota/Fungi	Mucoromycota	1
Bacteria	Deinococcus-thermus	5
Bacteria	Dictyoglomi	2
Bacteria	Elusimicrobia	2
Bacteria	Thermotogae	8
Bacteria	Fusobacteria	1	Human ; Human feces
Bacteria	Gemmatimonadetes	1
Archaea	Euryarchaeota	2
Eukaryota/Fungi	Chytridiomycota	1
Bacteria	Planctomycetes	1
Eukaryota/Fungi	Basidiomycota	1	Human supragingival plaque
Archaea	Crenarchaeota	1
Bacteria	nah	1
Bacteria	Verrucomicrobia	2	Human ; Human feces

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB62707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40467846

PDB ID

Not Available

ChEBI ID

58289

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (2R)-2-phosphoglyceric acid (MMDBc0054047)

MOL for #<Metabolite:0x00007fdb702d4210>

3D MOL for #<Metabolite:0x00007fdb702d4210>

3D SDF for #<Metabolite:0x00007fdb702d4210>

3D-SDF for #<Metabolite:0x00007fdb702d4210>

PDB for #<Metabolite:0x00007fdb702d4210>

3D PDB for #<Metabolite:0x00007fdb702d4210>

SMILES for #<Metabolite:0x00007fdb702d4210>

INCHI for #<Metabolite:0x00007fdb702d4210>

Structure for #<Metabolite:0x00007fdb702d4210>

3D Structure for #<Metabolite:0x00007fdb702d4210>