Cannabis Compound Database: Showing Compound Card for D-Glycerate 3-phosphate (CDB005058)

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Record Information

Version

1.0

Created at

2020-04-17 19:05:05 UTC

Updated at

2020-11-18 16:39:16 UTC

CannabisDB ID

CDB005058

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

D-Glycerate 3-phosphate

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. D-Glycerate 3-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

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

Synonyms

Value	Source
3-Phospho-(R)-glycerate	ChEBI
3-Phospho-D-glycerate	ChEBI
3-Phosphoglycerate	ChEBI
3-Phospho-(R)-glyceric acid	Generator
3-Phospho-D-glyceric acid	Generator
3-Phosphoglyceric acid	Generator
D-Glyceric acid 3-phosphoric acid	Generator
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoic acid	HMDB
(2R)-2-Hydroxy-3-(phosphonooxy)propanoic acid	HMDB
2-Hydroxy-3-(phosphonatooxy)propanoate	HMDB
D-(-)-3-Phosphoglyceric acid	HMDB
D-3-Phosphoglyceric acid	HMDB
D-Glyceric acid 3-phosphate	HMDB
Glycerate 3-phosphate	MeSH
3-Phosphoglycerate, trisodium salt	MeSH
3-Phosphoglycerate, monosodium salt	MeSH
3-Phosphoglycerate, (R)-isomer	MeSH
D-Glycerate 3-phosphate	ChEBI

Chemical Formula

C₃H₇O₇P

Average Molecular Weight

186.06

Monoisotopic Molecular Weight

185.9929

IUPAC Name

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

Traditional Name

D-glycerate 3-phosphate

CAS Registry Number

3443-58-1

SMILES

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

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

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

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

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-Glycerate 3-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9200000000-2d6f0050126bbc72d771	Spectrum
Predicted GC-MS	D-Glycerate 3-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-9150000000-ebe296689ddfcee96d61	Spectrum
Predicted GC-MS	D-Glycerate 3-phosphate, 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