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Showing NP-Card for Heptulose (NP0046591)

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Record Information
Version2.0
Created at2022-03-17 20:08:24 UTC
Updated at2022-03-17 20:08:24 UTC
NP-MRD IDNP0046591
Secondary Accession NumbersNone
Natural Product Identification
Common NameHeptulose
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046591 (Heptulose)


  Mrv0541 02231217302D          

 17 17  0  0  1  0            999 V2000
    0.1842    1.8695    0.0000 C   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
    0.7145   -0.4125    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
    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    2.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    2.3626    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
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  2 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
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3D MOL for NP0046591 (Heptulose)

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3D SDF for NP0046591 (Heptulose)

  Mrv0541 02231217302D          

 17 17  0  0  1  0            999 V2000
    0.1842    1.8695    0.0000 C   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
    0.7145   -0.4125    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
    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    2.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    2.3626    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
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  2 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046591

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
QZBAZODTRUGOQS-XUUWZHRGSA-N

> <FORMULA>
C7H15O9P

> <MOLECULAR_WEIGHT>
274.1624

> <EXACT_MASS>
274.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.393891513066464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.8080425236666673

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21169935588465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1455150914412342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813195457862927

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
51.818099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptulose-2-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046591 (Heptulose)
Download
PDB for NP0046591 (Heptulose)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.344   3.490   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       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  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   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  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       1.797   4.937   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       1.270   6.384   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.244   5.464   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.350   4.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0046591 (Heptulose)
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SMILES for NP0046591 (Heptulose)
C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for NP0046591 (Heptulose)
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
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View in JSmol
Synonyms
ValueSource
Heptulose-2-phosphoric acidGenerator
1-Deoxy-D-gluco-heptulose 2-phosphateMeSH
1-deoxygluco-Heptulose 2-phosphateMeSH
Heptulose 2-phosphateMeSH
Heptulose-2-PMeSH
Chemical FormulaC7H15O9P
Average Mass274.1624 Da
Monoisotopic Mass274.04537 Da
IUPAC Name{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid
Traditional Nameheptulose-2-phosphate
CAS Registry Number815-91-8
SMILES
C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChI KeyQZBAZODTRUGOQS-XUUWZHRGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Solanum lycopersicum var. lycopersicumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentMonosaccharide phosphates  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • Monosaccharide phosphate
    • 

  • Monoalkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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-2.1ALOGPS
logP-2.8ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)1.15ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.82 m³·mol⁻¹ChemAxon
Polarizability22.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB04195  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005118  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124823  
PDB IDH2P  
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available