Showing Compound Phosphoglycolic acid (FDB022263)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:11 UTC

Update date

2020-04-21 18:02:10 UTC

Primary ID

FDB022263

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phosphoglycolic acid

Description

Phosphoglycolic acid, also known as phosphoglycolate or glycolate-2-p, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Phosphoglycolic acid is a moderately acidic compound (based on its pKa). Phosphoglycolic acid exists in all living species, ranging from bacteria to humans. Phosphoglycolic acid has been detected, but not quantified in, several different foods, such as chestnuts, chervils, moth beans, nuts, and ceylon cinnamons. This could make phosphoglycolic acid a potential biomarker for the consumption of these foods.

CAS Number

13147-57-4

Structure

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

Synonyms

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Search:

Synonym	Source
(Onooxy)-acetate	HMDB
(Onooxy)-acetic acid	HMDB
(Onooxy)acetate	HMDB
(Onooxy)acetic acid	HMDB
(Phosphonooxy)-acetate	HMDB
(phosphonooxy)-acetate	hmdb
(Phosphonooxy)-acetic acid	HMDB
(phosphonooxy)-acetic acid	hmdb
(Phosphonooxy)acetate	HMDB
(Phosphonooxy)acetic acid	HMDB

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
Water Solubility	18.4 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.2	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.22 m³·mol⁻¹	ChemAxon
Polarizability	10.67 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

C2H5O6P

IUPAC name

2-(phosphonooxy)acetic acid

InChI Identifier

InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

InChI Key

ASCFNMCAHFUBCO-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)COP(O)(O)=O

Average Molecular Weight

156.0313

Monoisotopic Molecular Weight

155.982374404

Classification

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxyalkyl phosphate (CHEBI:17150 )

Ontology

No ontology term

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
GC-MS	Phosphoglycolic acid, 3 TMS, GC-MS Spectrum	splash10-0bwa-1954000000-58b32347feea7c57657d	Spectrum
GC-MS	Phosphoglycolic acid, non-derivatized, GC-MS Spectrum	splash10-0bwa-1954000000-58b32347feea7c57657d	Spectrum
GC-MS	Phosphoglycolic acid, non-derivatized, GC-MS Spectrum	splash10-0bwa-1954000000-58b32347feea7c57657d	Spectrum
GC-MS	Phosphoglycolic acid, non-derivatized, GC-MS Spectrum	splash10-0532-0943000000-b46adc0d53ca876bee97	Spectrum
Predicted GC-MS	Phosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9200000000-510bbb9f20d9bfcbb49d	Spectrum
Predicted GC-MS	Phosphoglycolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01vt-9410000000-2ec3fa590a794453d406	Spectrum
Predicted GC-MS	Phosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoglycolic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoglycolic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phosphoglycolic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-72a0567ec4387e0d910f	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0900000000-a18204a3ef12341ad757	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9700000000-b6a20a78eceb3021333f	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-3900000000-e1fa686e95d11683b169	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-e7d5d6506767e5e94a14	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-36a54b95f105df968214	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9100000000-16d619e555184d5bedb5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-8900000000-fb381315634c74b7a800	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-09d97cff7876c29ad758	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-e96b44c7cf4870c8a3cb	2021-09-22	View Spectrum