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Showing NP-Card for N2-Fructopyranosylarginine (NP0335636)

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Record Information
Version2.0
Created at2024-09-11 02:31:40 UTC
Updated at2024-09-11 02:31:40 UTC
NP-MRD IDNP0335636
Secondary Accession NumbersNone
Natural Product Identification
Common NameN2-Fructopyranosylarginine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335636 (N2-Fructopyranosylarginine)


  Mrv2104 05262305032D          

 23 23  0  0  0  0            999 V2000
    2.6098    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
Download

3D MOL for NP0335636 (N2-Fructopyranosylarginine)

Download
3D SDF for NP0335636 (N2-Fructopyranosylarginine)

  Mrv2104 05262305032D          

 23 23  0  0  0  0            999 V2000
    2.6098    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    3.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15)

> <INCHI_KEY>
DLFIWFDONDYZKI-UHFFFAOYNA-N

> <FORMULA>
C12H24N4O7

> <MOLECULAR_WEIGHT>
336.345

> <EXACT_MASS>
336.164499129

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.00940718591636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}pentanoic acid

> <JCHEM_LOGP>
-5.0785210749453125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.68358948496023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.582963565525294

> <JCHEM_PKA_STRONGEST_BASIC>
11.960909338697537

> <JCHEM_POLAR_SURFACE_AREA>
201.37999999999997

> <JCHEM_REFRACTIVITY>
86.79719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335636 (N2-Fructopyranosylarginine)
Download
PDB for NP0335636 (N2-Fructopyranosylarginine)
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  C   UNK     0       4.872   5.707   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.538   4.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.205   4.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.840   6.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.463   5.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.204   5.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.830   5.472   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.303   4.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.787   3.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.204   7.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.873   4.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.797   4.937   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.206   5.707   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       8.873   3.397   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       7.539   5.707   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.870   4.937   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -6.347   5.739   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.293   2.845   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.260   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.870   8.017   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.538   8.017   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.807   3.757   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.324   6.384   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1   15                                                       
CONECT    4    7   23                                                       
CONECT    5   12   16                                                       
CONECT    6    2   10   16                                                  
CONECT    7    4    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   12   19                                                  
CONECT   10    6   20   21                                                  
CONECT   11   13   14   15                                                  
CONECT   12    5    9   22   23                                             
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3   11                                                       
CONECT   16    5    6                                                       
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22   12                                                            
CONECT   23    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0335636 (N2-Fructopyranosylarginine)
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SMILES for NP0335636 (N2-Fructopyranosylarginine)
NC(=N)NCCCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O
Download
INCHI for NP0335636 (N2-Fructopyranosylarginine)
InChI=1/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H24N4O7
Average Mass336.3450 Da
Monoisotopic Mass336.16450 Da
IUPAC Name5-carbamimidamido-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}pentanoic acid
Traditional Name5-carbamimidamido-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15)
InChI KeyDLFIWFDONDYZKI-UHFFFAOYNA-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-5.1ChemAxon
pKa (Strongest Acidic)1.58ChemAxon
pKa (Strongest Basic)11.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area201.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity86.8 m³·mol⁻¹ChemAxon
Polarizability33.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available