Np mrd loader

Showing NP-Card for 1-18:1-2-16:3-monogalactosyldiacylglycerol (NP0339664)

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Record Information
Version2.0
Created at2024-09-11 22:57:01 UTC
Updated at2024-09-11 22:57:01 UTC
NP-MRD IDNP0339664
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-18:1-2-16:3-monogalactosyldiacylglycerol
Description1-18:1-2-16:3-Monogalactosyldiacylglycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Based on a literature review very few articles have been published on 1-18:1-2-16:3-Monogalactosyldiacylglycerol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)


  Mrv2104 05272301292D          

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  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)

Download
3D SDF for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)

  Mrv2104 05272301292D          

 53 53  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0339664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3

> <INCHI_KEY>
ULEDCQDCQAHGFD-UHFFFAOYNA-N

> <FORMULA>
C43H74O10

> <MOLECULAR_WEIGHT>
751.055

> <EXACT_MASS>
750.528198583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.44359496236655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <JCHEM_LOGP>
9.67370883966667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280395

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
213.78060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)
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PDB for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334   3.850   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    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   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

Download
3D PDB for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)
Download
SMILES for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC
Download
INCHI for NP0339664 (1-18:1-2-16:3-monogalactosyldiacylglycerol)
InChI=1/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H74O10
Average Mass751.0550 Da
Monoisotopic Mass750.52820 Da
IUPAC Name2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate
Traditional Name2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3
InChI KeyULEDCQDCQAHGFD-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 glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassGlycosylglycerols  
Direct ParentGlycosyldiacylglycerols  
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
  • monogalactosyldiacylglycerol-34:4 (CPD-8079  )
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
logP9.67ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity213.78 m³·mol⁻¹ChemAxon
Polarizability91.44 ųChemAxon
Number of Rings1ChemAxon
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