P. aeruginosa Metabolome Database: D-glycero-beta-D-manno-heptose 7-phosphate (PAMDB003428)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB003428

Identification

Name:

D-glycero-beta-D-manno-heptose 7-phosphate

Description:

D-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-b-D-lyxopyranose
(5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-beta-D-lyxopyranose
(5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-β-D-lyxopyranose
7-O-phosphono-D-glycero-b-D-manno-Heptopyranose
7-O-phosphono-D-glycero-beta-D-manno-Heptopyranose
7-O-phosphono-D-glycero-β-D-manno-Heptopyranose
D-glycero-b-D-manno-Heptose 7-phosphate
D-glycero-b-D-manno-Heptose 7-phosphoric acid
D-glycero-beta-D-manno-Heptose 7-phosphoric acid
D-glycero-β-D-manno-Heptose 7-phosphate
D-glycero-β-D-manno-Heptose 7-phosphoric acid

Chemical Formula:

C₇H₁₅O₁₀P

Average Molecular Weight:

290.1618

Monoisotopic Molecular Weight:

290.040283212

InChI Key:

SDADNVAZGVDAIM-ZUHYCWGWSA-N

InChI:

InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1

CAS number:

Not Available

IUPAC Name:

[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]phosphonic acid

Traditional IUPAC Name:

(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxyphosphonic acid

SMILES:

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

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Oxane
Organic phosphate
Monosaccharide
Saccharide
Secondary alcohol
Polyol
Hemiacetal
1,2-diol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-glycero-D-manno-heptose 7-phosphate (CHEBI:60202 )

Physical Properties

State:

Not Available

Charge:

-2

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	34.6 mg/mL	ALOGPS
logP	-2.3	ALOGPS
logP	-3.7	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.49	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	52.76 m³·mol^-1	ChemAxon
Polarizability	23.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Adenosine triphosphate + D-glycero-beta-D-manno-Heptose 7-phosphate + D-glycero-beta-D-manno-heptose 7-phosphate <> ADP + D-Glycero-D-manno-heptose 1,7-bisphosphate

Pathways:

Lipopolysaccharide biosynthesis pae00540
Metabolic pathways pae01100

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0590000000-cf0166b257c357e9aa63	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-3930000000-f725c6f86f5714882ac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-9800000000-8a27746c98e1348cfec4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002s-7970000000-13f2194aaea0b3fc5fb4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-5a8f6f13adfc10b3b849	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-7c9b227cb839ef2fe8a5	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	60202
HMDB ID	Not Available
Pubchem Compound ID	46906049
Kegg ID	C07836
ChemSpider ID	26331832
Wikipedia ID	Not Available
BioCyc ID	Not Available

D-glycero-beta-D-manno-heptose 7-phosphate (PAMDB003428)

Structure for D-glycero-beta-D-manno-heptose 7-phosphate (PAMDB003428)