Np mrd loader

Showing NP-Card for distearin (NP0217251)

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Record Information
Version2.0
Created at2022-09-05 17:32:18 UTC
Updated at2022-09-05 17:32:19 UTC
NP-MRD IDNP0217251
Secondary Accession NumbersNone
Natural Product Identification
Common Namedistearin
DescriptionDG(18:0/18:0/0:0) Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, DG(18:0/18:0/0:0) Is considered to be a diradylglycerol lipid molecule. DG(18:0/18:0/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. DG(18:0/18:0/0:0) Exists in all living organisms, ranging from bacteria to humans. Within humans, DG(18:0/18:0/0:0) Participates in a number of enzymatic reactions. In particular, CDP-ethanolamine and DG(18:0/18:0/0:0) Can be converted into cytidine monophosphate and PE(18:0/18:0) Through the action of the enzyme choline/ethanolaminephosphotransferase. In addition, CDP-choline and DG(18:0/18:0/0:0) Can be converted into cytidine monophosphate and PC(18:0/18:0); Which is mediated by the enzyme choline/ethanolaminephosphotransferase. distearin is found in Sciadopitys verticillata. In humans, DG(18:0/18:0/0:0) Is involved in phosphatidylcholine biosynthesis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0217251 (distearin)


  Mrv0541 05061305392D          

 44 43  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1697   -6.7322    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 NP0217251 (distearin)

Download
3D SDF for NP0217251 (distearin)

  Mrv0541 05061305392D          

 44 43  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8841   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0217251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

> <INCHI_KEY>
UHUSDOQQWJGJQS-UHFFFAOYSA-N

> <FORMULA>
C39H76O5

> <MOLECULAR_WEIGHT>
625.0177

> <EXACT_MASS>
624.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.69884337219315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
13.781368442000002

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
186.10290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0217251 (distearin)
Download
PDB for NP0217251 (distearin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.786 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.453 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.119 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.785 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.451 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.118 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.784 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.450 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.117 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.783 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.889 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   38                                                       
CONECT   34   32   39                                                       
CONECT   35   37   40                                                       
CONECT   36   37   43                                                       
CONECT   37   35   36   44                                                  
CONECT   38   33   41   43                                                  
CONECT   39   34   42   44                                                  
CONECT   40   35                                                            
CONECT   41   38                                                            
CONECT   42   39                                                            
CONECT   43   36   38                                                       
CONECT   44   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

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3D PDB for NP0217251 (distearin)
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SMILES for NP0217251 (distearin)
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for NP0217251 (distearin)
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1,2-Di-O-hexadecanoylglycerolHMDB
a,b-DistearinHMDB
Cithrol edsHMDB
e471HMDB
Glycerol 1,2-distearateHMDB
Octadecanoic acid 1-(hydroxymethyl)-1,2-ethanediyl esterHMDB
Octadecanoic acid 2-hydroxy-1-octadecanoyloxy-ethyl esterHMDB
1,2-DioctadecanoylglycerolMeSH, HMDB
1,2-DistearinMeSH, HMDB
Glycerol 1,2-dioctadecanoic acidGenerator
Chemical FormulaC39H76O5
Average Mass625.0177 Da
Monoisotopic Mass624.56928 Da
IUPAC Name1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate
Traditional Namedistearin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
InChI KeyUHUSDOQQWJGJQS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sciadopitys verticillataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassDiradylglycerols  
Direct Parent1,2-diacylglycerols  
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP10.36ALOGPS
logP13.78ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity186.1 m³·mol⁻¹ChemAxon
Polarizability84.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031012  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003002  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102615  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]