NP-MRD: Showing NP-Card for β-d-galactose 6-phosphate (NP0181098)

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Record Information

Version

2.0

Created at

2022-09-03 19:33:26 UTC

Updated at

2022-09-03 19:33:26 UTC

NP-MRD ID

NP0181098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-d-galactose 6-phosphate

Description

Beta-D-galactose 6-phosphate, also known as 6-O-phosphono-b-D-galactopyranose or b-galactose-6-phosphoric acid, 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. Beta-D-galactose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-D-galactose 6-phosphate may be a unique S. β-d-galactose 6-phosphate is found in Arabidopsis thaliana. Cerevisiae (yeast) metabolite.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5577    1.2414    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.9240    0.0932 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6917    2.1395   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -0.5049    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    0.8150   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -0.2735   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    0.0047    0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4381    0.9364   -0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.2616   -0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2920    2.2986   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.1018   -0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7080    0.5043    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -1.0467    0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7546   -2.1730    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.2921   -0.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -1.4047   -1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    1.8640   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.2802   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.1642   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.5720    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.3803    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.6123    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.1260   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.2295   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    1.4462    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.6462    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -2.9594    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -2.1666    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.9430   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  1  0
  2  3  1  0
  2  4  1  0
  2  1  2  0
  7 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
 10 23  1  0
  9 22  1  1
  7 21  1  1
  6 19  1  0
  6 20  1  0
  3 17  1  0
  4 18  1  0
 15 28  1  1
 16 29  1  0
 13 26  1  1
 14 27  1  0
 11 24  1  6
 12 25  1  0
M  END


  Mrv0541 06081214512D          

 16 16  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.0000    0.0000 C   0  0  2  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
    0.0000    0.8250    0.0000 C   0  0  1  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  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0181098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-FPRJBGLDSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.976583493010644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-galactose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-12         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       5.335  -3.080   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.105  -1.746   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.565  -4.414   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
6-O-Phosphono-beta-D-galactopyranose	ChEBI
BETA-GALACTOSE-6-phosphATE	ChEBI
6-O-Phosphono-b-D-galactopyranose	Generator
6-O-Phosphono-β-D-galactopyranose	Generator
b-GALACTOSE-6-phosphate	Generator
b-GALACTOSE-6-phosphoric acid	Generator
beta-GALACTOSE-6-phosphoric acid	Generator
Β-galactose-6-phosphate	Generator
Β-galactose-6-phosphoric acid	Generator
b-D-Galactose 6-phosphate	Generator
b-D-Galactose 6-phosphoric acid	Generator
beta-D-Galactose 6-phosphoric acid	Generator
Β-D-galactose 6-phosphate	Generator
Β-D-galactose 6-phosphoric acid	Generator
Galactose-6-phosphoric acid	Generator

Chemical Formula

C₆H₁₃O₉P

Average Mass

260.1358 Da

Monoisotopic Mass

260.02972 Da

IUPAC Name

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

Traditional Name

β-D-galactose 6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

InChI Key

NBSCHQHZLSJFNQ-FPRJBGLDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

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
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-galactopyranose 6-phosphate (CHEBI:41076 )

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	-2.1	ALOGPS
logP	-3.1	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	20.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB02312

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

449526

PDB ID

Not Available

ChEBI ID

41076

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-d-galactose 6-phosphate (NP0181098)

MOL for NP0181098 (β-d-galactose 6-phosphate)

3D MOL for NP0181098 (β-d-galactose 6-phosphate)

3D SDF for NP0181098 (β-d-galactose 6-phosphate)

3D-SDF for NP0181098 (β-d-galactose 6-phosphate)

PDB for NP0181098 (β-d-galactose 6-phosphate)

3D PDB for NP0181098 (β-d-galactose 6-phosphate)

SMILES for NP0181098 (β-d-galactose 6-phosphate)

INCHI for NP0181098 (β-d-galactose 6-phosphate)

Structure for NP0181098 (β-d-galactose 6-phosphate)

3D Structure for NP0181098 (β-d-galactose 6-phosphate)