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Showing NP-Card for N-(1-Deoxy-1-fructosyl)isoleucine (NP0334933)

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Record Information
Version2.0
Created at2024-09-10 23:08:10 UTC
Updated at2024-09-10 23:08:10 UTC
NP-MRD IDNP0334933
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-(1-Deoxy-1-fructosyl)isoleucine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)


  Mrv2104 05262301402D          

 20 20  0  0  0  0            999 V2000
   -3.2961    0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7086   -0.8754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8836   -0.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6287   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.8733    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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
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3D MOL for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)

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3D SDF for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)

  Mrv2104 05262301402D          

 20 20  0  0  0  0            999 V2000
   -3.2961    0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7086   -0.8754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8836   -0.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6287   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.8733    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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334933

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t6?,7-,8+,9-,10+,12?/s2

> <INCHI_KEY>
VYGRYVGDPYFVCA-PZIRIOGLNA-N

> <FORMULA>
C12H23NO7

> <MOLECULAR_WEIGHT>
293.316

> <EXACT_MASS>
293.147452085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.331475762473975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.523781699758667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.80777405670251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6649154771058343

> <JCHEM_PKA_STRONGEST_BASIC>
8.840657456606706

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
66.968

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)
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PDB for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)
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      -6.153   0.736   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.399  -0.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.923  -1.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.383  -1.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.907  -0.170   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.442   0.306   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.478  -2.880   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.828  -2.880   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.863   0.306   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.008  -0.724   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.583   1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.337   0.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.337  -0.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.997  -1.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.997  -3.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.330  -3.940   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.337  -3.940   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.330  -0.860   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.818  -1.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.671  -1.630   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   19                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19    5   18                                                       
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)
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SMILES for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)
CCC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
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INCHI for NP0334933 (N-(1-Deoxy-1-fructosyl)isoleucine)
InChI=1/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t6?,7-,8+,9-,10+,12?/s2
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SynonymsNot Available
Chemical FormulaC12H23NO7
Average Mass293.3160 Da
Monoisotopic Mass293.14745 Da
IUPAC Name(2S)-3-methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)pentanoic acid
Traditional Name(2S)-3-methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)pentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
InChI Identifier
InChI=1/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t6?,7-,8+,9-,10+,12?/s2
InChI KeyVYGRYVGDPYFVCA-PZIRIOGLNA-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-3.5ChemAxon
pKa (Strongest Acidic)1.66ChemAxon
pKa (Strongest Basic)8.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity66.97 m³·mol⁻¹ChemAxon
Polarizability29.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available