Np mrd loader

Showing NP-Card for 1-16:0-2-18:3-digalactosyldiacylglycerol (NP0049994)

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Record Information
Version2.0
Created at2022-03-17 21:21:28 UTC
Updated at2022-03-17 21:21:28 UTC
NP-MRD IDNP0049994
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-16:0-2-18:3-digalactosyldiacylglycerol
Description1-16:0-2-18:3-Digalactosyldiacylglycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-16:0-2-18:3-digalactosyldiacylglycerol is found in Arisaema amurense, Inula viscosa , Ipomoea batatas and Lycium barbarum. 1-16:0-2-18:3-Digalactosyldiacylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)


  Mrv1533004161513102D          

 64 65  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)

Download
3D SDF for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)

  Mrv1533004161513102D          

 64 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0049994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3

> <INCHI_KEY>
WVWINZZVFAFVMJ-UHFFFAOYSA-N

> <FORMULA>
C49H86O15

> <MOLECULAR_WEIGHT>
915.212

> <EXACT_MASS>
914.596672069

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
108.25991753743054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
8.264794850666664

> <ALOGPS_LOGS>
-5.39

> <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>
245.0773000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)
Download
PDB for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  19.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.006  16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.673  16.170   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43                                                            
CONECT   45   20   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   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                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

Download
3D PDB for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)
Download
SMILES for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
Download
INCHI for NP0049994 (1-16:0-2-18:3-digalactosyldiacylglycerol)
InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC49H86O15
Average Mass915.2120 Da
Monoisotopic Mass914.59667 Da
IUPAC Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate
Traditional Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3
InChI KeyWVWINZZVFAFVMJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arisaema amurenseLOTUS Database
Dittrichia viscosaPlant
Ipomoea batatasLOTUS Database
Lactuca sativaFooDB
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
logP6.44ALOGPS
logP8.26ChemAxon
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
Refractivity245.08 m³·mol⁻¹ChemAxon
Polarizability108.26 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 IDFDB030202  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203519  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available