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Showing NP-Card for α,α'-diglycerol (NP0157406)

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Record Information
Version1.0
Created at2022-09-02 14:47:08 UTC
Updated at2022-09-02 14:47:08 UTC
NP-MRD IDNP0157406
Secondary Accession NumbersNone
Natural Product Identification
Common Nameα,α'-diglycerol
Description3-(2,3-Dihydroxypropoxy)propane-1,2-diol belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol. α,α'-diglycerol is found in Paris polyphylla. 3-(2,3-Dihydroxypropoxy)propane-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0157406 (α,α'-diglycerol)


  Mrv1652305062021442D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
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3D MOL for NP0157406 (α,α'-diglycerol)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.7568    0.0732    1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    0.0089   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.3708   -0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6956   -0.4050   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5503    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    0.1283    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.0021   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.4223   -0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3707   -1.6432   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.6642   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.2744    0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    1.0252    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    0.9764   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.7575   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.3826    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.2847   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    1.5974   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    0.6263    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.9561   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.8424   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.5655   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.7121    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.5973   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    0.7784    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.1278   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  6
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0157406 (α,α'-diglycerol)


  Mrv1652305062021442D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2

> <INCHI_KEY>
GPLRAVKSCUXZTP-UHFFFAOYSA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.173

> <EXACT_MASS>
166.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.910161847725096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.516324473

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932367487284267

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340333514105296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9681937698390364

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
37.5221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0157406 (α,α'-diglycerol)

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PDB for NP0157406 (α,α'-diglycerol)
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       9.242   0.624   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574  -0.916   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909  -0.916   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.907   0.624   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.577   0.624   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.574   0.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.909   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.908   1.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.243   1.394   0.000  0.00  0.00           C+0
CONECT    1    8    9                                                       
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    2    8   10                                                  
CONECT    7    3    9   11                                                  
CONECT    8    1    6                                                       
CONECT    9    1    7                                                       
CONECT   10    4    6                                                       
CONECT   11    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0157406 (α,α'-diglycerol)
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SMILES for NP0157406 (α,α'-diglycerol)
OCC(O)COCC(O)CO
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INCHI for NP0157406 (α,α'-diglycerol)
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14O5
Average Mass166.1730 Da
Monoisotopic Mass166.08412 Da
IUPAC Name3-(2,3-dihydroxypropoxy)propane-1,2-diol
Traditional Name3-(2,3-dihydroxypropoxy)propane-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC(O)COCC(O)CO
InChI Identifier
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
InChI KeyGPLRAVKSCUXZTP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Paris polyphyllaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassMonoradylglycerols  
Direct ParentMonoalkylglycerols  
Alternative Parents
Substituents
  • Monoalkylglycerol
    • 

  • 1-o-alkylglycerol
    • 

  • Glycerol ether
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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-2.2ALOGPS
logP-2.5ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)13.34ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity37.52 m³·mol⁻¹ChemAxon
Polarizability16.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240314  
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 Compound42953  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]