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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2023-02-21 17:16:25 UTC

HMDB ID

HMDB0002520

Secondary Accession Numbers

HMDB02520

Metabolite Identification

Common Name

beta-Glycerophosphoric acid

Description

beta-Glycerophosphoric acid, also known as b-glycerophosphate, belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Based on a literature review a significant number of articles have been published on beta-Glycerophosphoric acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriol, 2-(dihydrogen phosphate)	ChEBI
1,3-Hydroxy-2-propyl dihydrogen phosphate	ChEBI
2-Glycerophosphate	ChEBI
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphATE	ChEBI
beta-Glycerophosphate	ChEBI
1,2,3-Propanetriol, 2-(dihydrogen phosphoric acid)	Generator
1,3-Hydroxy-2-propyl dihydrogen phosphoric acid	Generator
2-Glycerophosphoric acid	Generator
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphoric acid	Generator
b-Glycerophosphate	Generator
b-Glycerophosphoric acid	Generator
Β-glycerophosphate	Generator
Β-glycerophosphoric acid	Generator
Glycerol 2-phosphate	MeSH
beta-Glycerol phosphate	MeSH
beta-Glycerophosphoric acid, calcium salt	MeSH
beta-Glycerophosphoric acid, calcium salt (1:1)	MeSH
beta-Glycerophosphoric acid, disodium salt	MeSH
beta-Glycerophosphoric acid, iron salt	MeSH
beta-Glycerophosphoric acid, iron(3+) salt(3:2)	MeSH
beta-Glycerophosphoric acid, sodium salt	MeSH
beta-Glycerophosphorate	HMDB
Glycerol-2-phosphate	HMDB
beta-Glycerophosphoric acid	ChEBI
Glycerol 2-phosphoric acid	Generator, HMDB
BGA	HMDB
Dihydrogen beta-glycerophosphate	HMDB
Dihydrogen β-glycerophosphate	HMDB
beta-Glyceryl phosphate	HMDB
β-Glyceryl phosphate	HMDB
Glycerol-2-phosphoric acid	Generator

Chemical Formula

C₃H₉O₆P

Average Molecular Weight

172.0737

Monoisotopic Molecular Weight

172.013674532

IUPAC Name

[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

Traditional Name

β-glycerophosphorate

CAS Registry Number

17181-54-3

SMILES

OCC(CO)OP(O)(O)=O

InChI Identifier

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

InChI Key

DHCLVCXQIBBOPH-UHFFFAOYSA-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-2-phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycerol monophosphate (CHEBI:17270 )

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0002520)

Feces (PMID: 25037050)

Cellular substructure

Cytoplasm (HMDB: HMDB0002520)
Cell membrane (HMDB: HMDB0002520)
Intracellular membrane (HMDB: HMDB0002520)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002520)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002520)

Source

Exogenous

Exogenous (HMDB: HMDB0002520)

Food

Food (HMDB: HMDB0002520)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0002520)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002520)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002520)

Lipid metabolism pathway (HMDB: HMDB0002520)

Biochemical process

Lipid transport (HMDB: HMDB0002520)

Role

Biological role

Energy source (HMDB: HMDB0002520)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0002520)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002520)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0002520)

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	126.5	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002142

Predicted Molecular Properties

Property	Value	Source
Water Solubility	30.7 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.13	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	13.29 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.558	31661259
DarkChem	[M-H]-	132.023	31661259
DeepCCS	[M+H]+	131.582	30932474
DeepCCS	[M-H]-	128.8	30932474
DeepCCS	[M-2H]-	165.714	30932474
DeepCCS	[M+Na]+	140.39	30932474
AllCCS	[M+H]+	138.9	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	142.5	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	129.0	32859911
AllCCS	[M+Na-2H]-	131.3	32859911
AllCCS	[M+HCOO]-	133.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Glycerophosphoric acid	OCC(CO)OP(O)(O)=O	2742.3	Standard polar	33892256
beta-Glycerophosphoric acid	OCC(CO)OP(O)(O)=O	1523.8	Standard non polar	33892256
beta-Glycerophosphoric acid	OCC(CO)OP(O)(O)=O	1627.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Glycerophosphoric acid,1TMS,isomer #1	C[Si](C)(C)OCC(CO)OP(=O)(O)O	1683.8	Semi standard non polar	33892256
beta-Glycerophosphoric acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC(CO)CO	1660.6	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O	1721.3	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TMS,isomer #2	C[Si](C)(C)OCC(CO)OP(=O)(O)O[Si](C)(C)C	1709.3	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(CO)CO)O[Si](C)(C)C	1676.8	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	1727.1	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	1682.4	Standard non polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	1983.4	Standard polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #2	C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1712.3	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #2	C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1698.9	Standard non polar	33892256
beta-Glycerophosphoric acid,3TMS,isomer #2	C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1850.1	Standard polar	33892256
beta-Glycerophosphoric acid,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1720.8	Semi standard non polar	33892256
beta-Glycerophosphoric acid,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1728.4	Standard non polar	33892256
beta-Glycerophosphoric acid,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1783.8	Standard polar	33892256
beta-Glycerophosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O)O	1935.0	Semi standard non polar	33892256
beta-Glycerophosphoric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(CO)CO	1901.9	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2140.9	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2127.2	Semi standard non polar	33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(CO)CO)O[Si](C)(C)C(C)(C)C	2112.2	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2360.0	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2298.3	Standard non polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2315.2	Standard polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2345.4	Semi standard non polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2257.3	Standard non polar	33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2196.9	Standard polar	33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2579.7	Semi standard non polar	33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2438.4	Standard non polar	33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2232.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - beta-Glycerophosphoric acid GC-MS (4 TMS)	splash10-0gvp-1792000000-c48ad0477aac597f9e48	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-Glycerophosphoric acid GC-EI-TOF (Non-derivatized)	splash10-0gwe-0981000000-ffc7c737ad151bab34f4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-Glycerophosphoric acid GC-MS (Non-derivatized)	splash10-0gvp-1792000000-c48ad0477aac597f9e48	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-Glycerophosphoric acid GC-EI-TOF (Non-derivatized)	splash10-0gvn-0971000000-02ef7a6a93f26d18e2e9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Glycerophosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-f3b980cd6beaf038fb5c	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Glycerophosphoric acid GC-MS (2 TMS) - 70eV, Positive	splash10-0gi0-5930000000-043db2c19de48a1a22ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Glycerophosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid LC-ESI-QTOF , negative-QTOF	splash10-004i-9200000000-494acb690fc0f406808a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Positive-QTOF	splash10-0002-9000000000-4944c6b0c8f6d1d30e93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Positive-QTOF	splash10-0002-9000000000-178dacbbcce6f01b32e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Positive-QTOF	splash10-001i-9000000000-0d15a9e9ccd8f0340deb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Positive-QTOF	splash10-0002-9000000000-0ea1a0eba5ca2510e52a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Positive-QTOF	splash10-0002-9000000000-9b83578d72246c176ae2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Positive-QTOF	splash10-0002-9100000000-44e85363da094bc39958	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Positive-QTOF	splash10-0002-9000000000-e6b7983e77544a2cf2de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Positive-QTOF	splash10-0002-9000000000-5d410b074c244fb15b59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Positive-QTOF	splash10-0002-9000000000-814132cc0e794598b88a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Positive-QTOF	splash10-001i-9000000000-415393e808bbb4c6847c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Negative-QTOF	splash10-004i-9200000000-a6921adb8e95e92d8015	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Negative-QTOF	splash10-004i-9000000000-1391ae42d78e238c7378	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Negative-QTOF	splash10-004i-9100000000-b7bb3126c390b73c7eb1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 35V, Negative-QTOF	splash10-004i-9200000000-a2e1932c879b8360e2a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Negative-QTOF	splash10-004i-9000000000-eaf5bd1508ba8779087f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Positive-QTOF	splash10-00ba-9100000000-767830ab29256b7438a7	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Positive-QTOF	splash10-0002-9300000000-ea2a52269bc5d4ed4c52	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Positive-QTOF	splash10-0a4i-9000000000-6692d72b52d1a7b9adee	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Negative-QTOF	splash10-00di-5900000000-6fc5f19f68de2c6954f8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Negative-QTOF	splash10-004i-9300000000-ff45373c539658924e8c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Negative-QTOF	splash10-004i-9000000000-3c7e37432300e646a900	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 10V, Negative-QTOF	splash10-004i-9100000000-e8c9470a4d96519f535a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glycerophosphoric acid 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB01779

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glycerol_2-phosphate

METLIN ID

6708

PubChem Compound

2526

PDB ID

Not Available

ChEBI ID

17270

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chamberlin BA, Sweeley CC: Metabolic profiles of urinary organic acids recovered from absorbent filter paper. Clin Chem. 1987 Apr;33(4):572-6. [PubMed:3829393 ]

Showing metabocard for beta-Glycerophosphoric acid (HMDB0002520)

MOL for HMDB0002520 (beta-Glycerophosphoric acid)

3D MOL for HMDB0002520 (beta-Glycerophosphoric acid)

3D SDF for HMDB0002520 (beta-Glycerophosphoric acid)

3D-SDF for HMDB0002520 (beta-Glycerophosphoric acid)

PDB for HMDB0002520 (beta-Glycerophosphoric acid)

3D PDB for HMDB0002520 (beta-Glycerophosphoric acid)

SMILES for HMDB0002520 (beta-Glycerophosphoric acid)

INCHI for HMDB0002520 (beta-Glycerophosphoric acid)

Structure for HMDB0002520 (beta-Glycerophosphoric acid)

3D Structure for HMDB0002520 (beta-Glycerophosphoric acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra