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Showing NP-Card for N-Gluconyl ethanolamine (NP0338622)

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Record Information
Version2.0
Created at2024-09-11 16:27:22 UTC
Updated at2024-09-11 16:27:22 UTC
NP-MRD IDNP0338622
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Gluconyl ethanolamine
DescriptionN-Gluconyl ethanolamine, also known as gluconic acid ethanolamine, belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. N-Gluconyl ethanolamine is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Gluconyl ethanolamine is a roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338622 (N-Gluconyl ethanolamine)


  Mrv0541 02241221472D          

 16 15  0  0  1  0            999 V2000
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0338622 (N-Gluconyl ethanolamine)

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3D SDF for NP0338622 (N-Gluconyl ethanolamine)

  Mrv0541 02241221472D          

 16 15  0  0  1  0            999 V2000
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCNC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)

> <INCHI_KEY>
DTMUKVUZNZJFNO-UHFFFAOYSA-N

> <FORMULA>
C8H17NO7

> <MOLECULAR_WEIGHT>
239.2231

> <EXACT_MASS>
239.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.480993691791216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.683112870666666

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.97282506829793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.996121015566528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5436573908072138

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
51.282199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338622 (N-Gluconyl ethanolamine)
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PDB for NP0338622 (N-Gluconyl ethanolamine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      15.908  -7.645   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.575  -3.795   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.241  -7.645   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.907  -5.335   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.906  -6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.576  -7.645   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.243  -6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338622 (N-Gluconyl ethanolamine)
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SMILES for NP0338622 (N-Gluconyl ethanolamine)
OCCNC(=O)C(O)C(O)C(O)C(O)CO
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INCHI for NP0338622 (N-Gluconyl ethanolamine)
InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)
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View in JSmol
Synonyms
ValueSource
Gluconic acid ethanolamineHMDB
N-(2-Hydroxyethyl) gluconamideHMDB
N-(2-Hydroxyethyl) hexonamideHMDB
2,3,4,5,6-Pentahydroxy-N-(2-hydroxyethyl)hexanimidateGenerator
Chemical FormulaC8H17NO7
Average Mass239.2231 Da
Monoisotopic Mass239.10050 Da
IUPAC Name2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
Traditional Name2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
CAS Registry NumberNot Available
SMILES
OCCNC(=O)C(O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)
InChI KeyDTMUKVUZNZJFNO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentN-acylethanolamines  
Alternative Parents
Substituents
  • N-acylethanolamine
    • 

  • Fatty amide
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-2.7ALOGPS
logP-4.7ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area150.48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.28 m³·mol⁻¹ChemAxon
Polarizability22.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032293  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009493  
KNApSAcK IDNot Available
Chemspider ID196803  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound226311  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available