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Showing NP-Card for β-D-fructose 2,6-bisphosphate (NP0339964)

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Record Information
Version2.0
Created at2024-09-12 00:29:55 UTC
Updated at2024-09-12 00:29:56 UTC
NP-MRD IDNP0339964
Secondary Accession NumbersNone
Natural Product Identification
Common Nameβ-D-fructose 2,6-bisphosphate
Description Based on a literature review very few articles have been published on β-D-fructose 2,6-bisphosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339964 (β-D-fructose 2,6-bisphosphate)


  Mrv2104 05272303022D          

 20 20  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.8417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.8503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6536    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  4  13  -1  14  -1  19  -1  20  -1
M  END
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3D MOL for NP0339964 (β-D-fructose 2,6-bisphosphate)

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3D SDF for NP0339964 (β-D-fructose 2,6-bisphosphate)

  Mrv2104 05272303022D          

 20 20  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.8417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.8503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6536    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  4  13  -1  14  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
NP0339964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1(OP([O-])([O-])=O)OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4

> <INCHI_KEY>
YXWOAJXNVLXPMU-UHFFFAOYNA-J

> <FORMULA>
C6H10O12P2

> <MOLECULAR_WEIGHT>
336.084

> <EXACT_MASS>
335.966944078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.118362627875676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate

> <JCHEM_LOGP>
-3.0051313806666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.370381526240737

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.683967621819232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.467865764840464

> <JCHEM_POLAR_SURFACE_AREA>
214.76

> <JCHEM_REFRACTIVITY>
53.619800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339964 (β-D-fructose 2,6-bisphosphate)
Download
PDB for NP0339964 (β-D-fructose 2,6-bisphosphate)
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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.816   3.422   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.032   4.747   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.304   3.422   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -1.236   3.438   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -2.776   3.454   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.252   1.898   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -1.220   4.978   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -3.052  -2.621   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -4.298  -1.715   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.806  -3.526   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -3.957  -3.866   0.000  0.00  0.00           O-1
CONECT    1    2   16                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0339964 (β-D-fructose 2,6-bisphosphate)
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SMILES for NP0339964 (β-D-fructose 2,6-bisphosphate)
OCC1(OP([O-])([O-])=O)OC(COP([O-])([O-])=O)C(O)C1O
Download
INCHI for NP0339964 (β-D-fructose 2,6-bisphosphate)
InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4
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View in JSmol
Synonyms
ValueSource
Β-D-fructose 2,6-bisphosphoric acidGenerator
Chemical FormulaC6H10O12P2
Average Mass336.0840 Da
Monoisotopic Mass335.96694 Da
IUPAC Name3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate
Traditional Name3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate
CAS Registry NumberNot Available
SMILES
OCC1(OP([O-])([O-])=O)OC(COP([O-])([O-])=O)C(O)C1O
InChI Identifier
InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4
InChI KeyYXWOAJXNVLXPMU-UHFFFAOYNA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPentose phosphates  
Alternative Parents
Substituents
  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • C-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Monosaccharide phosphate
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic anion
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3ChemAxon
pKa (Strongest Acidic)0.68ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area214.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.62 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFructose 2,6-bisphosphate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References