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Showing NP-Card for D-sedoheptulose-1,7-bisphosphate (NP0339729)

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Record Information
Version2.0
Created at2024-09-11 23:16:16 UTC
Updated at2024-09-11 23:16:16 UTC
NP-MRD IDNP0339729
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-sedoheptulose-1,7-bisphosphate
Description Based on a literature review very few articles have been published on D-sedoheptulose-1,7-bisphosphate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339729 (D-sedoheptulose-1,7-bisphosphate)


  Mrv2104 05272301482D          

 22 21  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 22  2  0  0  0  0
M  CHG  4   5  -1   6  -1  19  -1  21  -1
M  END
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3D MOL for NP0339729 (D-sedoheptulose-1,7-bisphosphate)

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3D SDF for NP0339729 (D-sedoheptulose-1,7-bisphosphate)

  Mrv2104 05272301482D          

 22 21  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 22  2  0  0  0  0
M  CHG  4   5  -1   6  -1  19  -1  21  -1
M  END
> <DATABASE_ID>
NP0339729

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4

> <INCHI_KEY>
OKHXOUGRECCASI-UHFFFAOYNA-J

> <FORMULA>
C7H12O13P2

> <MOLECULAR_WEIGHT>
366.11

> <EXACT_MASS>
365.977508762

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.08001119692684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonatooxy)heptyl phosphate

> <JCHEM_LOGP>
-4.144498896666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.663933108817281

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0065590425670055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395136969876684

> <JCHEM_POLAR_SURFACE_AREA>
242.82999999999998

> <JCHEM_REFRACTIVITY>
60.783300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonatooxy)heptyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339729 (D-sedoheptulose-1,7-bisphosphate)
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PDB for NP0339729 (D-sedoheptulose-1,7-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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       0.619   3.437   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -0.715   4.207   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.151   2.104   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.389   4.771   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      13.956   3.437   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0339729 (D-sedoheptulose-1,7-bisphosphate)
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SMILES for NP0339729 (D-sedoheptulose-1,7-bisphosphate)
OC(COP([O-])([O-])=O)C(O)C(O)C(O)C(=O)COP([O-])([O-])=O
Download
INCHI for NP0339729 (D-sedoheptulose-1,7-bisphosphate)
InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4
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Synonyms
ValueSource
D-Sedoheptulose-1,7-bisphosphoric acidGenerator
Chemical FormulaC7H12O13P2
Average Mass366.1100 Da
Monoisotopic Mass365.97751 Da
IUPAC Name3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonatooxy)heptyl phosphate
Traditional Name3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonatooxy)heptyl phosphate
CAS Registry NumberNot Available
SMILES
OC(COP([O-])([O-])=O)C(O)C(O)C(O)C(=O)COP([O-])([O-])=O
InChI Identifier
InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4
InChI KeyOKHXOUGRECCASI-UHFFFAOYNA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-4.1ChemAxon
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area242.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.78 m³·mol⁻¹ChemAxon
Polarizability27.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 LinkSedoheptulose-bisphosphatase  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References