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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
DescriptionN2-Fructopyranosylarginine belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N2-Fructopyranosylarginine was first documented in 2022 (PMID: 36116899). Based on a literature review very few articles have been published on N2-Fructopyranosylarginine.
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

Download
3D PDB for NP0335636 (N2-Fructopyranosylarginine)
Download
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
DescriptionThis compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentArginine and derivatives  
Alternative Parents
Substituents
  • Arginine or derivatives
    • 

  • Alpha-amino acid
    • 

  • Heterocyclic fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Guanidine
    • 

  • Hemiacetal
    • 

  • Amino acid
    • 

  • Secondary alcohol
    • 

  • Secondary amine
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Carboximidamide
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Imine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
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 References
  1. Wang S, Bi Y, Quan W, Christie P: Growth and metabolism of dark septate endophytes and their stimulatory effects on plant growth. Fungal Biol. 2022 Oct;126(10):674-686. doi: 10.1016/j.funbio.2022.08.006. Epub  2022 Aug 18. [PubMed:36116899  ]