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Showing NP-Card for N-(1-Deoxy-1-fructosyl)threonine (NP0336790)

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Record Information
Version2.0
Created at2024-09-11 07:50:14 UTC
Updated at2024-09-11 07:50:15 UTC
NP-MRD IDNP0336790
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-(1-Deoxy-1-fructosyl)threonine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)


  Mrv2104 05262310222D          

 19 19  0  0  0  0            999 V2000
   -6.2020    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -0.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6145   -0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7895   -0.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5346   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672   -0.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4399   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.8226    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 17  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
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3D MOL for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)

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3D SDF for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)

  Mrv2104 05262310222D          

 19 19  0  0  0  0            999 V2000
   -6.2020    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -0.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6145   -0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7895   -0.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5346   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672   -0.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4399   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.8226    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 17  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/s2

> <INCHI_KEY>
JUBGLICOZRKBCO-UOCFKICONA-N

> <FORMULA>
C10H19NO8

> <MOLECULAR_WEIGHT>
281.261

> <EXACT_MASS>
281.111066576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.04065994068232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid

> <JCHEM_LOGP>
-5.403536004592391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.667919232116164

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.773693430091643

> <JCHEM_PKA_STRONGEST_BASIC>
6.847751859581375

> <JCHEM_POLAR_SURFACE_AREA>
159.71

> <JCHEM_REFRACTIVITY>
59.3339

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)
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PDB for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0     -11.577   0.830   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.823  -0.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.347  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.807  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.331  -0.075   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.867   0.401   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.902  -2.786   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -13.252  -2.786   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -14.288   0.401   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -15.432  -0.630   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.087   0.774   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.087  -0.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.421  -1.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.421  -3.076   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.755  -3.846   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.087  -3.846   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -7.755  -0.766   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -9.242  -1.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.754  -1.536   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6   18                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   19                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18    5   17                                                       
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)
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SMILES for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)
CC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
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INCHI for NP0336790 (N-(1-Deoxy-1-fructosyl)threonine)
InChI=1/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/s2
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SynonymsNot Available
Chemical FormulaC10H19NO8
Average Mass281.2610 Da
Monoisotopic Mass281.11107 Da
IUPAC Name(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
Traditional Name(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
InChI Identifier
InChI=1/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/s2
InChI KeyJUBGLICOZRKBCO-UOCFKICONA-N
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-5.4ChemAxon
pKa (Strongest Acidic)2.77ChemAxon
pKa (Strongest Basic)6.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area159.71 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.33 m³·mol⁻¹ChemAxon
Polarizability26.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available