ContaminantDB: Glycerol 3-phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:32:12 UTC

Update Date

2016-11-09 01:17:30 UTC

Accession Number

CHEM022421

Identification

Common Name

Glycerol 3-phosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(R)-Glycerol 1-phosphate	ChEBI
D-(Glycerol 1-phosphate)	ChEBI
D-Glycerol 1-phosphate	ChEBI
Glycerol-3-phosphate	ChEBI
Glycerophosphoric acid	ChEBI
L-(Glycerol 3-phosphate)	ChEBI
Phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester	ChEBI
Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)	ChEBI
sn-GLYCEROL-3-phosphATE	ChEBI
sn-Gro-1-p	ChEBI
(R)-Glycerol 1-phosphoric acid	Generator
D-(Glycerol 1-phosphoric acid)	Generator
D-Glycerol 1-phosphoric acid	Generator
Glycerol-3-phosphoric acid	Generator
Glycerophosphate	Generator
L-(Glycerol 3-phosphoric acid)	Generator
Phosphate mono-((R)-2,3-dihydroxy-propyl) ester	Generator
sn-GLYCEROL-3-phosphoric acid	Generator
Glycerol 3-phosphoric acid	Generator
1-(Dihydrogen phosphate) glycerol	HMDB
1-Glycerophosphate	HMDB
1-Glycerophosphorate	HMDB
1-Glycerophosphoric acid	HMDB
3-Glycerophosphate	HMDB
a-Glycerophosphate	HMDB
a-Glycerophosphorate	HMDB
a-Glycerophosphoric acid	HMDB
a-Phosphoglycerol	HMDB
alpha-Glycerophosphate	HMDB
alpha-Glycerophosphorate	HMDB
alpha-Glycerophosphoric acid	HMDB
alpha-Phosphoglycerol	HMDB
Dihydrogen a-glycerophosphate	HMDB
DL-a-Glycerol phosphate	HMDB
DL-a-Glycerophosphate	HMDB
DL-a-Glycerophosphorate	HMDB
DL-a-Glycerophosphoric acid	HMDB
DL-a-Glyceryl phosphate	HMDB
DL-alpha-Glycerol phosphate	HMDB
DL-alpha-Glycerophosphate	HMDB
DL-alpha-Glycerophosphorate	HMDB
DL-alpha-Glycerophosphoric acid	HMDB
DL-alpha-Glyceryl phosphate	HMDB
DL-Glycerol 1-phosphate	HMDB
DL-Glycerol 3-phosphate	HMDB
Glycerol 1-phosphate	HMDB
Glycerol a-phosphate	HMDB
Glycerol monophosphate	HMDB
Glycerophosphorate	HMDB
Glycerophosphoric acid I	HMDB
Glyceryl phosphate	HMDB
sn-Glycerol 3-phosphate	HMDB
1-Phosphoglycerol	HMDB
alpha-Glycerophosphoric acid, (DL)-isomer	HMDB
alpha-Glycerophosphoric acid, (R)-isomer	HMDB
alpha-Glycerophosphoric acid, (S)-isomer	HMDB
alpha-Glycerophosphoric acid, 1,2,3-propanetriol-1-(18)O,3-(dihydrogen phosphate)-labeled	HMDB
alpha-Glycerophosphoric acid, 1,2,3-propanetriol-2-(18)O,3-(dihydrogen phosphate)-labeled	HMDB
alpha-Glycerophosphoric acid, fe salt	HMDB
alpha-Glycerophosphoric acid, fe(+3) salt (3:2)	HMDB
alpha-Glycerophosphoric acid, calcium salt	HMDB
alpha-Glycerophosphoric acid, disodium salt	HMDB
alpha-Glycerophosphoric acid, disodium salt (+-)-isomer	HMDB
alpha-Glycerophosphoric acid, disodium salt hexahydrate(+-)-isomer	HMDB
alpha-Glycerophosphoric acid, monocalcium salt	HMDB
alpha-Glycerophosphoric acid, monocalcium salt (S)-isomer	HMDB
alpha-Glycerophosphoric acid, monomagnesium salt	HMDB
alpha-Glycerophosphoric acid, sodium salt	HMDB
Disodium glycerophosphate	HMDB
Sodium glycerophosphate	HMDB

Chemical Formula

C₃H₉O₆P

Average Molecular Mass

172.074 g/mol

Monoisotopic Mass

172.014 g/mol

CAS Registry Number

57-03-4

IUPAC Name

[(2R)-2,3-dihydroxypropoxy]phosphonic acid

Traditional Name

3-phosphoglycerol

SMILES

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

InChI Identifier

InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

InChI Key

AWUCVROLDVIAJX-GSVOUGTGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

Glycerophosphates

Alternative Parents

Substituents

Sn-glycerol-3-phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sn-glycerol 3-phosphates (CHEBI:15978 )
glycerol 1-phosphate (CHEBI:15978 )

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	30.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.39 m³·mol⁻¹	ChemAxon
Polarizability	13.58 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uea-0932000000-726f422c76a193edf232	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uea-0932000000-726f422c76a193edf232	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0zgj-1976000000-019de1fa6314b95ef7fe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9300000000-a435ec7fb966f8ddc1a2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0230-9080000000-9f48133c7a08fb549acd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0002-9200000000-bf06c1d1e56cb8853243	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00kr-9200000000-ffce45222cab00a0c302	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001j-9000000000-7689cca8f9c9a12d9e75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0902000000-00e3a7e1ee10fbd8b03e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-1a40c90fd2eb656ddf5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-9000000000-f9bc5f552db38767c437	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-0920000000-72f8b96355726dd3a5b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0901000000-2c3a8ed438d7ca0fa049	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-a3549fb5ec2675fbf615	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-9000000000-096e2ba9a6ef6fd20d88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-0930000000-171708905bad289d6031	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0925110000-c1ced10d34f533b3fa1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0900000000-4ee8a36492a451beda75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-9000000000-de2aacfb81476c7755e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0900000000-dd342482ade09e9ce749	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0fkc-0917520000-d61e6034525ac5f7588d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-9000000000-d537d3f23f3d9a789c20	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0900000000-2f1ca45b50402f6e62df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0udi-0009000000-5606781224d6ab5caed3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0pi0-1900000000-75b6ed57a4c9cd6378b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0a59-6900000000-1c46fbda1468f6fd803c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0a5c-9400000000-305e9a2554d8c3274f32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-007o-9000000000-d11ad04a048c3dca25de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-00mo-9000000000-7b779b4be184b5b26b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5900000000-297dbde751110233eca5	Spectrum
1D NMR	1H 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum