NP-MRD: Showing NP-Card for N-(1-Deoxy-1-fructosyl)glycine (NP0336087)

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Record Information

Version

2.0

Created at

2024-09-11 04:40:53 UTC

Updated at

2024-09-11 04:40:53 UTC

NP-MRD ID

NP0336087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-(1-Deoxy-1-fructosyl)glycine

Description

N-(1-Deoxy-1-fructosyl)glycine belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)glycine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307132D          

 16 16  0  0  0  0            999 V2000
   -3.0344   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4469   -1.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6219   -1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3670   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -1.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7234    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  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
  5 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336087

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO7/c10-2-4-6(13)7(14)8(15,16-4)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8?/s2

> <INCHI_KEY>
UKKRCTOBKMVJGX-GCPSPYDWNA-N

> <FORMULA>
C8H15NO7

> <MOLECULAR_WEIGHT>
237.208

> <EXACT_MASS>
237.084851827

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.676833702113047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.423728106528435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.720641826280668

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3920850093731483

> <JCHEM_PKA_STRONGEST_BASIC>
8.461436207314582

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
48.8775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)acetic 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      -5.664  -0.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.910  -1.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.434  -3.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.894  -3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.418  -1.757   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.954  -1.281   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.989  -4.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.339  -4.467   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.375  -1.281   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.519  -2.311   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.508  -3.217   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.842  -2.447   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.329  -2.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.825  -2.447   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.825  -0.907   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.159  -3.217   0.000  0.00  0.00           O+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   13                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12   14                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₇

Average Mass

237.2080 Da

Monoisotopic Mass

237.08485 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C8H15NO7/c10-2-4-6(13)7(14)8(15,16-4)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8?/s2

InChI Key

UKKRCTOBKMVJGX-GCPSPYDWNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Amino acid or derivatives
Amino acid
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Polyol
Secondary amine
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Secondary aliphatic amine
Alcohol
Organonitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-5.4	ChemAxon
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	8.46	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	5	ChemAxon
Refractivity	48.88 m³·mol⁻¹	ChemAxon
Polarizability	21.68 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-(1-Deoxy-1-fructosyl)glycine (NP0336087)

MOL for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

3D MOL for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

3D SDF for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

3D-SDF for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

PDB for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

3D PDB for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

SMILES for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

INCHI for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

Structure for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)

3D Structure for NP0336087 (N-(1-Deoxy-1-fructosyl)glycine)