ContaminantDB: 3-deoxy-D-arabino-heptulosonate-7-phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:46:10 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041965

Identification

Common Name

3-deoxy-D-arabino-heptulosonate-7-phosphate

Class

Small Molecule

Description

A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Dahp	ChEBI
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate	ChEBI
3-Deoxy-arabino-heptulonate 7-phosphate	ChEBI
3-Deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)	ChEBI
3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate	ChEBI
3-Deoxy-D-arabino-heptulosonate-7-phosphate	ChEBI
3-Deoxy-D-arabino-heptulosonic acid 7-phosphate	ChEBI
DAHP	ChEBI
2-Dehydro-3-deoxy-D-arabino-heptonic acid 7-phosphoric acid	Generator
3-Deoxy-arabino-heptulonic acid 7-phosphoric acid	Generator
3-Deoxy-D-arabino-2-heptulosonate 7-(dihydrogen phosphate)	Generator
3-Deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphoric acid)	Generator
3-Deoxy-D-arabino-hept-2-ulosonic acid 7-phosphoric acid	Generator
3-Deoxy-D-arabino-heptulosonic acid-7-phosphoric acid	Generator
3-Deoxy-D-arabino-heptulosonate 7-phosphate	Generator
3-Deoxy-D-arabino-heptulosonic acid 7-phosphoric acid	Generator
7-Phospho-2-dehydro-3-deoxy-D-arabino-heptonate	Generator
2-Dehydro-3-deoxy-D-arabino-heptulosonic acid-7-phosphate	MeSH
3-Deoxy-D-arabino-2-heptulosonic acid	MeSH
3-Deoxyarabinoheptulosonate-7-phosphate	MeSH
7-Phospho-2-keto-3-deoxy-D-arabinoheptonate	MeSH

Chemical Formula

C₇H₁₃O₁₀P

Average Molecular Mass

288.146 g/mol

Monoisotopic Mass

288.025 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonooxy)heptanoic acid

Traditional Name

DAHP

SMILES

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

InChI Identifier

InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1

InChI Key

PJWIPEXIFFQAQZ-PUFIMZNGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Heptose monosaccharide
Monosaccharide phosphate
Medium-chain keto acid
Monoalkyl phosphate
Sugar acid
Alpha-keto acid
Alkyl phosphate
Beta-hydroxy ketone
Phosphoric acid ester
Organic phosphoric acid derivative
Keto acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ketoaldonic acid phosphate (CHEBI:18150 )

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	14.1 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.37 Å³	ChemAxon
Number of Rings	0	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	splash10-006w-6920000000-01ac7cd5df7cb6d11ab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00du-1490000000-b500894b2362a345803f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5930000000-a9d3893a2dec466630ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9700000000-3199033968d25ee1d235	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002k-6940000000-98d2442ffe3031d309f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-37861b420da4e96055ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0ba308fea596aa1da1c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-007c-1590000000-5032f9123dae327ae7fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr2-9700000000-7ee2c3c29df5d7c3c466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-5648242eb0703edfc1a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-2090000000-303f8ce9daad2d0d8370	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-b3e39bf1c93cf778ae7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-5c6f9eb036b780095d5a	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304124

FooDB ID

FDB030419

Phenol Explorer ID

Not Available

KNApSAcK ID

C00007497

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-deoxy-D-arabino-heptulosonate-7-phosphate (CHEM041965)

Structure for CHEM041965: 3-deoxy-D-arabino-heptulosonate-7-phosphate