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Showing NP-Card for N2-Maltulosylarginine (NP0338219)

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Record Information
Version2.0
Created at2024-09-11 14:24:59 UTC
Updated at2024-09-11 14:25:00 UTC
NP-MRD IDNP0338219
Secondary Accession NumbersNone
Natural Product Identification
Common NameN2-Maltulosylarginine
Description Based on a literature review very few articles have been published on N2-Maltulosylarginine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338219 (N2-Maltulosylarginine)


  Mrv2104 05262316572D          

 34 35  0  0  0  0            999 V2000
    6.3441    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    3.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    4.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730    3.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    3.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    3.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    3.3589    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
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  4  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
M  END
Download

3D MOL for NP0338219 (N2-Maltulosylarginine)

Download
3D SDF for NP0338219 (N2-Maltulosylarginine)

  Mrv2104 05262316572D          

 34 35  0  0  0  0            999 V2000
    6.3441    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    3.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    4.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730    3.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    3.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    3.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    3.3589    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
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  4  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(NCC1(O)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)

> <INCHI_KEY>
ZAZHPBXBNGWCDV-UHFFFAOYNA-N

> <FORMULA>
C18H34N4O12

> <MOLECULAR_WEIGHT>
498.486

> <EXACT_MASS>
498.217322551

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.57333786402519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-{[(2,3,4-trihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}pentanoic acid

> <JCHEM_LOGP>
-6.850777275937084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.67687172620333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4973517747991998

> <JCHEM_PKA_STRONGEST_BASIC>
11.849343196488515

> <JCHEM_POLAR_SURFACE_AREA>
280.53

> <JCHEM_REFRACTIVITY>
119.2105

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-{[(2,3,4-trihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338219 (N2-Maltulosylarginine)
Download
PDB for NP0338219 (N2-Maltulosylarginine)
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      11.842   6.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.509   7.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.176   7.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.463   2.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.131   5.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.508   6.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.175   6.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.946   3.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.141   6.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.956   1.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   7.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.561   2.196   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.087   3.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.184   8.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.175   4.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.097   4.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.843   7.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.174   7.072   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      17.177   6.302   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      15.843   8.612   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      14.510   6.302   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.841   7.072   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -3.989   1.394   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.483   0.482   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.677   9.164   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.550   1.016   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.604   3.911   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.711   9.699   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.841   3.992   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.509   3.992   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.164   8.252   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.647   5.625   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.419   4.555   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.624   6.270   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1   21                                                       
CONECT    4    8   23                                                       
CONECT    5    9   32                                                       
CONECT    6   18   22                                                       
CONECT    7    2   15   22                                                  
CONECT    8    4   10   33                                                  
CONECT    9    5   11   34                                                  
CONECT   10    8   12   24                                                  
CONECT   11    9   14   25                                                  
CONECT   12   10   13   26                                                  
CONECT   13   12   16   27                                                  
CONECT   14   11   18   28                                                  
CONECT   15    7   29   30                                                  
CONECT   16   13   33   34                                                  
CONECT   17   19   20   21                                                  
CONECT   18    6   14   31   32                                             
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    3   17                                                       
CONECT   22    6    7                                                       
CONECT   23    4                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   15                                                            
CONECT   31   18                                                            
CONECT   32    5   18                                                       
CONECT   33    8   16                                                       
CONECT   34    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

Download
3D PDB for NP0338219 (N2-Maltulosylarginine)
Download
SMILES for NP0338219 (N2-Maltulosylarginine)
NC(=N)NCCCC(NCC1(O)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)=O
Download
INCHI for NP0338219 (N2-Maltulosylarginine)
InChI=1/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H34N4O12
Average Mass498.4860 Da
Monoisotopic Mass498.21732 Da
IUPAC Name5-carbamimidamido-2-{[(2,3,4-trihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}pentanoic acid
Traditional Name5-carbamimidamido-2-{[(2,3,4-trihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC(NCC1(O)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)
InChI KeyZAZHPBXBNGWCDV-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-6.9ChemAxon
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)11.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area280.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity119.21 m³·mol⁻¹ChemAxon
Polarizability48.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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