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Showing NP-Card for Glyceryl 5-hydroxydecanoate (NP0338581)

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Record Information
Version2.0
Created at2024-09-11 16:11:03 UTC
Updated at2024-09-11 16:11:03 UTC
NP-MRD IDNP0338581
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlyceryl 5-hydroxydecanoate
Description Based on a literature review very few articles have been published on Glyceryl 5-hydroxydecanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338581 (Glyceryl 5-hydroxydecanoate)


  Mrv2104 05262318432D          

 18 17  0  0  0  0            999 V2000
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
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3D MOL for NP0338581 (Glyceryl 5-hydroxydecanoate)

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3D SDF for NP0338581 (Glyceryl 5-hydroxydecanoate)

  Mrv2104 05262318432D          

 18 17  0  0  0  0            999 V2000
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3

> <INCHI_KEY>
ILJDYMFZBMWGGZ-UHFFFAOYNA-N

> <FORMULA>
C13H26O5

> <MOLECULAR_WEIGHT>
262.346

> <EXACT_MASS>
262.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.44227190304243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 5-hydroxydecanoate

> <JCHEM_LOGP>
1.0279093626666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304312919

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765281029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452677292092345

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
68.171

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl 5-hydroxydecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338581 (Glyceryl 5-hydroxydecanoate)
Download
PDB for NP0338581 (Glyceryl 5-hydroxydecanoate)
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       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.784  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.118  -4.565   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.115  -6.875   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.451  -3.025   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.783  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    5   13                                                       
CONECT    9   12   14                                                       
CONECT   10   12   18                                                       
CONECT   11    6    7   15                                                  
CONECT   12    9   10   16                                                  
CONECT   13    8   17   18                                                  
CONECT   14    9                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338581 (Glyceryl 5-hydroxydecanoate)
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SMILES for NP0338581 (Glyceryl 5-hydroxydecanoate)
CCCCCC(O)CCCC(=O)OCC(O)CO
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INCHI for NP0338581 (Glyceryl 5-hydroxydecanoate)
InChI=1/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3
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View in JSmol
Synonyms
ValueSource
Glyceryl 5-hydroxydecanoic acidGenerator
Chemical FormulaC13H26O5
Average Mass262.3460 Da
Monoisotopic Mass262.17802 Da
IUPAC Name2,3-dihydroxypropyl 5-hydroxydecanoate
Traditional Name2,3-dihydroxypropyl 5-hydroxydecanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(O)CCCC(=O)OCC(O)CO
InChI Identifier
InChI=1/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3
InChI KeyILJDYMFZBMWGGZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.03ChemAxon
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.17 m³·mol⁻¹ChemAxon
Polarizability30.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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