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Showing NP-Card for Glyceryl lactooleate (NP0338466)

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Record Information
Version2.0
Created at2024-09-11 15:36:22 UTC
Updated at2024-09-11 15:36:22 UTC
NP-MRD IDNP0338466
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlyceryl lactooleate
Description Based on a literature review very few articles have been published on Glyceryl lactooleate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338466 (Glyceryl lactooleate)


  Mrv2104 05262318082D          

 30 29  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  6  1  0  0  0  0
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 18 17  1  0  0  0  0
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 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
Download

3D MOL for NP0338466 (Glyceryl lactooleate)

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3D SDF for NP0338466 (Glyceryl lactooleate)

  Mrv2104 05262318082D          

 30 29  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
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 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

> <INCHI_KEY>
KOLAFJFESDNVMY-KHPPLWFENA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.61

> <EXACT_MASS>
428.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.800522157153594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <JCHEM_LOGP>
6.299129607333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.578923359564635

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6188640717719527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9830064315471567

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
119.75579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338466 (Glyceryl lactooleate)
Download
PDB for NP0338466 (Glyceryl lactooleate)
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      -0.866   6.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.141  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.468   5.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.468   3.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.802   2.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.802   1.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.135   0.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.135  -0.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.469  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.139  -5.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.806  -6.311   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.808  -3.231   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.474  -5.541   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.807  -4.001   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19   22   25                                                       
CONECT   20   22   29                                                       
CONECT   21    2   24   29                                                  
CONECT   22   19   20   30                                                  
CONECT   23   18   26   30                                                  
CONECT   24   21   27   28                                                  
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   20   21                                                       
CONECT   30   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

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3D PDB for NP0338466 (Glyceryl lactooleate)
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SMILES for NP0338466 (Glyceryl lactooleate)
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O
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INCHI for NP0338466 (Glyceryl lactooleate)
InChI=1/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-
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Synonyms
ValueSource
Glyceryl lactooleic acidGenerator
Chemical FormulaC24H44O6
Average Mass428.6100 Da
Monoisotopic Mass428.31379 Da
IUPAC Name2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid
Traditional Name2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O
InChI Identifier
InChI=1/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-
InChI KeyKOLAFJFESDNVMY-KHPPLWFENA-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
logP6.3ChemAxon
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity119.76 m³·mol⁻¹ChemAxon
Polarizability51.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
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