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Showing NP-Card for 1-Hexanol arabinosylglucoside (NP0337222)

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Record Information
Version2.0
Created at2024-09-11 09:53:35 UTC
Updated at2024-09-11 09:53:36 UTC
NP-MRD IDNP0337222
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Hexanol arabinosylglucoside
Description1-Hexanol arabinosylglucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 1-Hexanol arabinosylglucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337222 (1-Hexanol arabinosylglucoside)


  Mrv2104 05262312252D          

 27 28  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  6  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
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3D MOL for NP0337222 (1-Hexanol arabinosylglucoside)

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3D SDF for NP0337222 (1-Hexanol arabinosylglucoside)

  Mrv2104 05262312252D          

 27 28  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  6  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C17H32O10/c1-2-3-4-5-6-24-16-15(23)13(21)12(20)10(27-16)8-25-17-14(22)11(19)9(7-18)26-17/h9-23H,2-8H2,1H3

> <INCHI_KEY>
LOVPBJMHVBJKQS-UHFFFAOYNA-N

> <FORMULA>
C17H32O10

> <MOLECULAR_WEIGHT>
396.433

> <EXACT_MASS>
396.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.513516646235644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.2168770733333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490530000142849

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94276655405597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
90.201

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337222 (1-Hexanol arabinosylglucoside)
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PDB for NP0337222 (1-Hexanol arabinosylglucoside)
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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.298   2.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.672   4.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.442   5.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.411   6.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.829   2.740   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      19.973   5.803   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.731   8.293   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.165   4.628   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   24                                                       
CONECT    7    9   18                                                       
CONECT    8   10   25                                                       
CONECT    9    7   11   26                                                  
CONECT   10    8   12   27                                                  
CONECT   11    9   14   19                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14   11   17   22                                                  
CONECT   15   13   16   23                                                  
CONECT   16   15   24   27                                                  
CONECT   17   14   25   26                                                  
CONECT   18    7                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    6   16                                                       
CONECT   25    8   17                                                       
CONECT   26    9   17                                                       
CONECT   27   10   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

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3D PDB for NP0337222 (1-Hexanol arabinosylglucoside)
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SMILES for NP0337222 (1-Hexanol arabinosylglucoside)
CCCCCCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0337222 (1-Hexanol arabinosylglucoside)
InChI=1/C17H32O10/c1-2-3-4-5-6-24-16-15(23)13(21)12(20)10(27-16)8-25-17-14(22)11(19)9(7-18)26-17/h9-23H,2-8H2,1H3
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SynonymsNot Available
Chemical FormulaC17H32O10
Average Mass396.4330 Da
Monoisotopic Mass396.19955 Da
IUPAC Name2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol
Traditional Name2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCCCCCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C17H32O10/c1-2-3-4-5-6-24-16-15(23)13(21)12(20)10(27-16)8-25-17-14(22)11(19)9(7-18)26-17/h9-23H,2-8H2,1H3
InChI KeyLOVPBJMHVBJKQS-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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • 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-1.2ChemAxon
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area158.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity90.2 m³·mol⁻¹ChemAxon
Polarizability41.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
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