NP-MRD: Showing NP-Card for D-Tagatose 6-phosphate (NP0334769)

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Record Information

Version

2.0

Created at

2024-09-10 19:52:59 UTC

Updated at

2024-09-10 19:52:59 UTC

NP-MRD ID

NP0334769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

D-Tagatose 6-phosphate

Description

D-Tagatose 6-phosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. The furanose form of D-tagatose 6-phosphate. D-Tagatose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-Tagatose 6-phosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 02231220542D          
 
 16 16  0  0  1  0            999 V2000
   13.0294   -8.8963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6920   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2794   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2456   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3623   -8.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1048   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7909  -10.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323   -9.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0526   -9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895  -10.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -9.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5600   -8.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -9.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   -8.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068  -10.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334769

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
BGWGXPAPYGQALX-OEXCPVAWSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04932241998269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.23369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tagatose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.322 -16.606   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      25.558 -15.709   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.788 -18.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.858 -16.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.810 -16.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.329 -18.077   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.876 -19.313   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.714 -17.151   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      27.615 -15.530   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.098 -16.998   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.234 -19.321   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      20.173 -17.143   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      29.045 -15.683   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.639 -17.143   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.180 -15.534   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.173 -18.684   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10    6                                             
CONECT    6    3   11    5                                                  
CONECT    7    3                                                            
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    8   14   15   16                                             
CONECT   13    9                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
D-Tagatose 6-phosphoric acid	Generator
6-O-Phosphono-D-tagatofuranose	HMDB
D-Tagatofuranose 6-(dihydrogen phosphate)	HMDB
D-Tagatofuranose 6-phosphoric acid	HMDB
D-Tagatose 6-phosphate	ChEBI

Chemical Formula

C₆H₁₃O₉P

Average Mass

260.1358 Da

Monoisotopic Mass

260.02972 Da

IUPAC Name

{[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

D-tagatose 6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1

InChI Key

BGWGXPAPYGQALX-OEXCPVAWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose 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

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-tagatose 6-phosphate (CHEBI:4251 )

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	-2.9	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	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	4	ChemAxon
Refractivity	47.23 m³·mol⁻¹	ChemAxon
Polarizability	21.05 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