Np mrd loader

Showing NP-Card for 1-18:3-2-18:2-digalactosyldiacylglycerol (NP0050000)

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Record Information
Version2.0
Created at2022-03-17 21:21:34 UTC
Updated at2022-03-17 21:21:34 UTC
NP-MRD IDNP0050000
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-18:3-2-18:2-digalactosyldiacylglycerol
Description1-18:3-2-18:2-Digalactosyldiacylglycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:3-2-18:2-digalactosyldiacylglycerol is found in Leptolyngbya tenuis and Lycium barbarum. 1-18:3-2-18:2-Digalactosyldiacylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)


  Mrv1533004191517122D          

 66 67  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)

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3D SDF for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)

  Mrv1533004191517122D          

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M  END
> <DATABASE_ID>
NP0050000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3

> <INCHI_KEY>
OHMFSKZMPVONKQ-UHFFFAOYSA-N

> <FORMULA>
C51H86O15

> <MOLECULAR_WEIGHT>
939.234

> <EXACT_MASS>
938.596672069

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.86099713336161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
8.430088867333332

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
256.51250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)
Download
PDB for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.673 -25.410   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.340 -28.490   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.673 -30.030   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.005 -28.490   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004 -27.720   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+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   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   26   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   24   45                                                  
CONECT   45   44                                                            
CONECT   46   21   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

Download
3D PDB for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)
Download
SMILES for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC
Download
INCHI for NP0050000 (1-18:3-2-18:2-digalactosyldiacylglycerol)
InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC51H86O15
Average Mass939.2340 Da
Monoisotopic Mass938.59667 Da
IUPAC Name2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate
Traditional Name2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3
InChI KeyOHMFSKZMPVONKQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lactuca sativaFooDB
Leptolyngbya tenuisLOTUS Database
Lycium barbarumLOTUS Database
Chemical Taxonomy
Description 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
    • 

  • Octadecanoid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP6.39ALOGPS
logP8.43ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity256.51 m³·mol⁻¹ChemAxon
Polarizability107.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030235  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203629  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available