NP-MRD: Showing NP-Card for D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose (NP0335717)

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Record Information

Version

2.0

Created at

2024-09-11 02:54:02 UTC

Updated at

2024-09-11 02:54:02 UTC

NP-MRD ID

NP0335717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305262D          

 18 18  0  0  0  0            999 V2000
   -7.2814    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8689    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6939    2.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9488    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7334    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1788    1.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839    1.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849    4.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    2.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    2.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    1.5043    0.0000 O   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  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
 10 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/s2

> <INCHI_KEY>
HUEOABWGBTXQNF-LGFOQWRMNA-N

> <FORMULA>
C10H19NO7

> <MOLECULAR_WEIGHT>
265.262

> <EXACT_MASS>
265.116151956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.863035003089028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.9015453775967

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.753916131565854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681305905962967

> <JCHEM_PKA_STRONGEST_BASIC>
8.657899929802488

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
58.331900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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     -13.592   6.883   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.346   5.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.822   4.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.362   4.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.838   5.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.302   6.454   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.622   7.960   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -15.267   3.268   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.917   3.268   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.881   6.454   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.105   7.499   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -9.737   5.423   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.272   5.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.128   4.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.663   5.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.519   4.314   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.054   4.790   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.839   2.808   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   12                                                       
CONECT   11    2                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₉NO₇

Average Mass

265.2620 Da

Monoisotopic Mass

265.11615 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/s2

InChI Key

HUEOABWGBTXQNF-LGFOQWRMNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-4.9	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.33 m³·mol⁻¹	ChemAxon
Polarizability	25.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose (NP0335717)

MOL for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D MOL for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D SDF for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D-SDF for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

PDB for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D PDB for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

SMILES for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

INCHI for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

Structure for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D Structure for NP0335717 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)