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Showing NP-Card for 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate (NP0339801)

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Record Information
Version2.0
Created at2024-09-11 23:37:23 UTC
Updated at2024-09-11 23:37:23 UTC
NP-MRD IDNP0339801
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate
Description Based on a literature review very few articles have been published on 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)


  Mrv2104 05272302092D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  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
    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 N   0  3  0  0  0  1  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 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
M  CHG  2  10   1  12  -1
M  RAD  1  10   2
M  END
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3D MOL for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)

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3D SDF for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)

  Mrv2104 05272302092D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  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
    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 N   0  3  0  0  0  1  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 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
M  CHG  2  10   1  12  -1
M  RAD  1  10   2
M  END
> <DATABASE_ID>
NP0339801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(O)C(O)CC([N+])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C7H11NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2H2,1H3,(H,12,13)/q+1/p-1

> <INCHI_KEY>
DYIXWHPDZOAXTE-UHFFFAOYNA-M

> <FORMULA>
C7H10NO5

> <MOLECULAR_WEIGHT>
188.159

> <EXACT_MASS>
188.055897426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84381218314352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-carboxylato-3,4-dihydroxy-5-oxohexyl)azaniumyl

> <JCHEM_LOGP>
-3.0687180598759456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.418248862425108

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.708216190645179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336477774189911

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
51.5649

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3,4-dihydroxy-5-oxohexyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)
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PDB for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)
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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)
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SMILES for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)
CC(=O)C(O)C(O)CC([N+])C([O-])=O
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INCHI for NP0339801 (2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate)
InChI=1/C7H11NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2H2,1H3,(H,12,13)/q+1/p-1
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View in JSmol
Synonyms
ValueSource
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acidGenerator
Chemical FormulaC7H10NO5
Average Mass188.1590 Da
Monoisotopic Mass188.05590 Da
IUPAC Name(1-carboxylato-3,4-dihydroxy-5-oxohexyl)azaniumyl
Traditional Name(1-carboxylato-3,4-dihydroxy-5-oxohexyl)ammonio
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)C(O)CC([N+])C([O-])=O
InChI Identifier
InChI=1/C7H11NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2H2,1H3,(H,12,13)/q+1/p-1
InChI KeyDYIXWHPDZOAXTE-UHFFFAOYNA-M
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-3.1ChemAxon
pKa (Strongest Acidic)2.71ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.56 m³·mol⁻¹ChemAxon
Polarizability16.84 ųChemAxon
Number of Rings0ChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available