ContaminantDB: D-Glyceraldehyde 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 21:20:35 UTC

Update Date

2016-11-09 01:17:47 UTC

Accession Number

CHEM023873

Identification

Common Name

D-Glyceraldehyde 3-phosphate

Class

Small Molecule

Description

An aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-(phosphonooxy)propanal	ChEBI
3-Phosphoglyceraldehyde	ChEBI
DL-Glyceraldehyde 3-phosphate	ChEBI
GAP	ChEBI
Gliceraldehido-3-fosfato	ChEBI
Glyceraldehyde 3-(dihydrogen phosphate)	ChEBI
Glyceraldehyde-3-phosphate	ChEBI
Glycerinaldehyd-3-phosphat	ChEBI
Glyzerinaldehyd-3-phosphat	ChEBI
DL-Glyceraldehyde 3-phosphoric acid	Generator
Glyceraldehyde 3-(dihydrogen phosphoric acid)	Generator
Glyceraldehyde-3-phosphoric acid	Generator
Glyceraldehyde 3-phosphoric acid	Generator
D-Glyceraldehyde 3-phosphoric acid	HMDB
2-Hydroxy-3-(phosphonooxy)-propanal	HMDB
D-Glyceraldehyde-3-p	HMDB
Glyceraldehyde-3-p	HMDB
Glyceraldehyde-p	HMDB
Glyceraldehyde-phosphate	HMDB
3 Phosphoglyceraldehyde	HMDB
Glyceraldehyde 3 phosphate	HMDB
Glyceraldehyde 3-phosphate	MeSH, HMDB

Chemical Formula

C₃H₇O₆P

Average Molecular Mass

170.058 g/mol

Monoisotopic Mass

169.998 g/mol

CAS Registry Number

591-57-1

IUPAC Name

(2-hydroxy-3-oxopropoxy)phosphonic acid

Traditional Name

glyceraldehyde 3 phosphate

SMILES

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

InChI Identifier

InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

InChI Key

LXJXRIRHZLFYRP-VKHMYHEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glyceraldehyde-3-phosphates. Glyceraldehyde-3-phosphates are compounds containing a glyceraldehyde substituted at position O3 by a phosphate group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glyceraldehyde-3-phosphates

Alternative Parents

Substituents

Glyceraldehyde-3-phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alpha-hydroxyaldehyde
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aldehyde (CHEBI:17138 )
aldotriose phosphate (CHEBI:17138 )

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	20.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.8	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.4	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.33 m³·mol⁻¹	ChemAxon
Polarizability	12.61 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-MS (Non-derivatized)	splash10-0m5s-3952000000-862ad552658a2dad7631	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03dj-2943000000-879f36e9ffb61cdb7e7e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0m5s-3952000000-862ad552658a2dad7631	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03dj-2943000000-879f36e9ffb61cdb7e7e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-7c325d284fb0e3770da5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00xs-9720000000-2a59591392eaadc8cb67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-002b-9000000000-6e7cef3b048204ad747c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-00di-1900000000-f7a7b256e1a0b030f168	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-00di-2900000000-eacc8d6b246e46b2340f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00dj-4900000000-a66af0aa75aba70cb82a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-006t-7900000000-8b419c2e8472f9f74a49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-006t-9600000000-6504648a31d96ef44d49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0002-9400000000-5a167503e18109d4af5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0002-9200000000-76cd396626689c9235be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0002-9100000000-9b592d8b0cba5a7af4c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0002-9100000000-7a7901afb70f6d8627c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0002-9000000000-bcb4ecbf7bc0e3ce3164	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0002-9000000000-13cecd1b3662f69b69d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0002-9000000000-ad2b828477c8005d6ec0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0002-9000000000-c4278124075952af95f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0002-9000000000-4387fd6f7164cef7bd72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-0002-9000000000-4c200ed3c50ff96956b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-0002-9000000000-c9b13016720f097cecbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0002-9000000000-f2389881e7483c78942f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0005-9700000000-3e08f8453aeb088eee03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4900000000-416f405681faaf774486	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-e5728592219561b9203c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-eeb354dbde88d3794c6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-6900000000-50b19733dd05329d82c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-22bcce954e030ff911ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5dbce0b156c269157c00	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum