ContaminantDB: D-Sedoheptulose 7-phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:27:19 UTC

Update Date

2016-11-09 01:21:14 UTC

Accession Number

CHEM035059

Identification

Common Name

D-Sedoheptulose 7-phosphate

Class

Small Molecule

Description

D-D-d-sedoheptulose 7-phosphate, also known as D-sedoheptulose-7-P, belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. D-D-d-sedoheptulose 7-phosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). D-D-d-sedoheptulose 7-phosphate exists in all eukaryotes, ranging from yeast to humans. D-D-d-sedoheptulose 7-phosphate participates in a number of enzymatic reactions, within cattle. In particular, D-Glyceraldehyde 3-phosphate and D-d-sedoheptulose 7-phosphate can be converted into D-ribose 5-phosphate and xylulose 5-phosphate through its interaction with the enzyme transketolase. Furthermore, D-Glyceraldehyde 3-phosphate and D-d-sedoheptulose 7-phosphate can be biosynthesized from D-erythrose 4-phosphate and fructose 6-phosphate; which is mediated by the enzyme transaldolase. Furthermore, D-Glyceraldehyde 3-phosphate and D-d-sedoheptulose 7-phosphate can be biosynthesized from D-erythrose 4-phosphate and fructose 6-phosphate through its interaction with the enzyme transaldolase. Finally, D-Glyceraldehyde 3-phosphate and D-d-sedoheptulose 7-phosphate can be converted into D-ribose 5-phosphate and xylulose 5-phosphate; which is catalyzed by the enzyme transketolase. In cattle, D-d-sedoheptulose 7-phosphate is involved in a couple of metabolic pathways, which include the pentose phosphate pathway and cancer (via the Warburg effect).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
D-Sedoheptulose 7-phosphoric acid	Generator
7-(Dihydrogen phosphate) sedoheptulose	HMDB
D-Sedoheptulose-7-p	HMDB
D-Sedoheptulose-7-phosphate	HMDB
Heptulose-7-phosphate	HMDB
Sedoheptulose 7-phosphate	HMDB
Sedoheptulose-7-p	HMDB
Sedoheptulose-7-phosphate	HMDB

Chemical Formula

C₇H₁₅O₁₀P

Average Molecular Mass

290.162 g/mol

Monoisotopic Mass

290.040 g/mol

CAS Registry Number

2646-35-7

IUPAC Name

{[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxyphosphonic acid

SMILES

OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7?/m1/s1

InChI Key

CBIDVWSRUUODHL-QTSLKERKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	30.7 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.5	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	23.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05u2-9760000000-23220eac824fb093768e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-000i-4300149000-6fba19ca6cd4460a42b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1490000000-d647c8b819afa525ac31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-6940000000-948baa6c0020169263a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-6900000000-f2ead32bc69a7827f273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-009i-8790000000-18c40c04e91399064ede	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-b41f9c2b1d3edf3ab828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-63453353080e28955933	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