Showing Compound 3-phospho-D-glycerate (FDB030460)

Record Information

Version

1.0

Creation date

2015-05-07 19:18:25 UTC

Update date

2020-09-17 15:40:03 UTC

Primary ID

FDB030460

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-phospho-D-glycerate

Description

D-Glycerate 3-phosphate, also known as 3-phosphoglycerate or 3-phospho-(R)-glyceric acid, 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. D-Glycerate 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, D-Glycerate 3-phosphate has been detected, but not quantified in, several different foods, such as enokitakes, agars, leeks, burdocks, and figs. This could make D-glycerate 3-phosphate a potential biomarker for the consumption of these foods. These are compounds containing a saccharide unit which bears a carboxylic acid group.

CAS Number

Not Available

Structure

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

Synonyms

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Synonym	Source
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoic acid	HMDB
(2R)-2-Hydroxy-3-(phosphonooxy)propanoic acid	HMDB
2-Hydroxy-3-(phosphonatooxy)propanoate	HMDB
3-Phospho-(R)-glycerate	ChEBI
3-Phospho-(R)-glyceric acid	Generator
3-Phospho-D-glycerate	ChEBI
3-Phospho-D-glyceric acid	Generator
3-Phosphoglycerate	ChEBI
3-Phosphoglycerate, (R)-isomer	MeSH
3-Phosphoglycerate, monosodium salt	MeSH

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	21 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.6	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.26 m³·mol⁻¹	ChemAxon
Polarizability	13.54 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

Chemical Formula

C3H7O7P

IUPAC name

(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid

InChI Identifier

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

InChI Key

OSJPPGNTCRNQQC-UWTATZPHSA-N

Isomeric SMILES

O[C@H](COP(O)(O)=O)C(O)=O

Average Molecular Weight

186.0572

Monoisotopic Molecular Weight

185.99293909

Classification

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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-phosphoglyceric acid (CHEBI:17794 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Saliva

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-phospho-D-glycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9200000000-2d6f0050126bbc72d771	Spectrum
Predicted GC-MS	3-phospho-D-glycerate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-9150000000-ebe296689ddfcee96d61	Spectrum
Predicted GC-MS	3-phospho-D-glycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kb-9500000000-3a504199c8820dbd44a1	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-2900000000-97a3da464b710b2684a9	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kv-8900000000-f897e638356fb29020cb	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-655876160dc523273c42	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-5900000000-b5d234c9dd7df3920489	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-6b06c4977ed320e922a2	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-69afa1a98654e3a171ea	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-e64736ac1f9d1f7dd9ef	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-b24e251f42140de98ced	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-7c1557a43a172be0e63d	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9000000000-0b41dc890757740bbb51	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-phospho-D-glycerate (FDB030460)

Structure for FDB030460 (3-phospho-D-glycerate)