NP-MRD: Showing NP-Card for α-D-glucuronate 1-phosphate (NP0339962)

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Record Information

Version

2.0

Created at

2024-09-12 00:29:08 UTC

Updated at

2024-09-12 00:29:08 UTC

NP-MRD ID

NP0339962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-D-glucuronate 1-phosphate

Description

α-D-glucuronate 1-phosphate belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Based on a literature review very few articles have been published on α-D-glucuronate 1-phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272303012D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
M  CHG  3  13  -1  14  -1  16  -1
M  END
> <DATABASE_ID>
NP0339962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3

> <INCHI_KEY>
AIQDYKMWENWVQJ-UHFFFAOYNA-K

> <FORMULA>
C6H8O10P

> <MOLECULAR_WEIGHT>
271.095

> <EXACT_MASS>
270.987154195

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.98735694956325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

> <JCHEM_LOGP>
-2.7358307113333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.306138395499081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1499390485719159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.687139641613332

> <JCHEM_POLAR_SURFACE_AREA>
182.47

> <JCHEM_REFRACTIVITY>
55.257400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
Α-D-glucuronic acid 1-phosphoric acid	Generator

Chemical Formula

C₆H₈O₁₀P

Average Mass

271.0950 Da

Monoisotopic Mass

270.98715 Da

IUPAC Name

3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O

InChI Identifier

InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3

InChI Key

AIQDYKMWENWVQJ-UHFFFAOYNA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Monosaccharide phosphate
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Alkyl phosphate
Organic phosphoric acid derivative
Pyran
Oxane
Phosphoric acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-510 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.7	ChemAxon
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.26 m³·mol⁻¹	ChemAxon
Polarizability	19.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for α-D-glucuronate 1-phosphate (NP0339962)

MOL for NP0339962 (α-D-glucuronate 1-phosphate)

3D MOL for NP0339962 (α-D-glucuronate 1-phosphate)

3D SDF for NP0339962 (α-D-glucuronate 1-phosphate)

3D-SDF for NP0339962 (α-D-glucuronate 1-phosphate)

PDB for NP0339962 (α-D-glucuronate 1-phosphate)

3D PDB for NP0339962 (α-D-glucuronate 1-phosphate)

SMILES for NP0339962 (α-D-glucuronate 1-phosphate)

INCHI for NP0339962 (α-D-glucuronate 1-phosphate)

Structure for NP0339962 (α-D-glucuronate 1-phosphate)

3D Structure for NP0339962 (α-D-glucuronate 1-phosphate)