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Showing NP-Card for DG(19:0/19:0/0:0) (NP0340095)

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Record Information
Version2.0
Created at2024-09-12 01:30:00 UTC
Updated at2024-09-12 01:30:00 UTC
NP-MRD IDNP0340095
Secondary Accession NumbersNone
Natural Product Identification
Common NameDG(19:0/19:0/0:0)
DescriptionDG(19:0/19:0/0:0) 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(19:0/19:0/0:0) Is considered to be a diradylglycerol lipid molecule. DG(19:0/19:0/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, DG(19:0/19:0/0:0) Participates in a number of enzymatic reactions. In particular, DG(19:0/19:0/0:0) Can be biosynthesized from PA(19:0/19:0) Through the action of the enzyme phosphatidate phosphatase. In addition, DG(19:0/19:0/0:0) And isoheneicosanoyl-CoA can be converted into TG(19:0/19:0/I-21:0) Through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, DG(19:0/19:0/0:0) Is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway. Outside of the human body, DG(19:0/19:0/0:0) Is found, on average, in the highest concentration within milk (cow). This could make DG(19:0/19:0/0:0) A potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340095 (DG(19:0/19:0/0:0))


  Mrv1652308101900262D          

 47 46  0  0  1  0            999 V2000
  -13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4894    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7749    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2025    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 47  1  1  0  0  0
M  END
Download

3D MOL for NP0340095 (DG(19:0/19:0/0:0))

Download
3D SDF for NP0340095 (DG(19:0/19:0/0:0))

  Mrv1652308101900262D          

 47 46  0  0  1  0            999 V2000
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  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0591    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0340095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
UNXQXIYZHULSKR-KDXMTYKHSA-N

> <FORMULA>
C41H80O5

> <MOLECULAR_WEIGHT>
653.086

> <EXACT_MASS>
652.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43565067701691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl nonadecanoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.670505771999999

> <ALOGPS_LOGS>
-7.63

> <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>
195.30490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0340095 (DG(19:0/19:0/0:0))
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PDB for NP0340095 (DG(19:0/19:0/0:0))
HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0     -25.767  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.914  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.580  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.246  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.913  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.579  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.245  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.911  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.578  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.244  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.910  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.240  15.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.574  16.417   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.761  11.797   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.907  15.647   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.427  14.107   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.574  13.337   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       0.906  14.877   0.000  0.00  0.00           H+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   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   40                                                       
CONECT   36   34   41                                                       
CONECT   37   39   42                                                       
CONECT   38   39   45                                                       
CONECT   39   37   38   46   47                                             
CONECT   40   35   43   45                                                  
CONECT   41   36   44   46                                                  
CONECT   42   37                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   38   40                                                       
CONECT   46   39   41                                                       
CONECT   47   39                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

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3D PDB for NP0340095 (DG(19:0/19:0/0:0))
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SMILES for NP0340095 (DG(19:0/19:0/0:0))
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
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INCHI for NP0340095 (DG(19:0/19:0/0:0))
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
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View in JSmol
Synonyms
ValueSource
1-nonadecyloyl-2-nonadecyloyl-sn-glycerol SMPDB, HMDB
DG(38:0) SMPDB, HMDB
Dag(19:0/19:0/0:0) SMPDB, HMDB
Dag(38:0) SMPDB, HMDB
Diacylglycerol(19:0/19:0/0:0) SMPDB, HMDB
Diacylglycerol(38:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(19:0/19:0/0:0)SMPDB
DAG(19:0/19:0)Lipid Annotator, HMDB
DAG(38:0)Lipid Annotator
Diacylglycerol(38:0)Lipid Annotator
1,2-di-rac-glycerolLipid Annotator, HMDB
Diacylglycerol(19:0/19:0)Lipid Annotator, HMDB
DG(19:0/19:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
DG(38:0)Lipid Annotator
1,2-dinonadecanoyl-rac-glycerolLipid Annotator, HMDB
Chemical FormulaC41H80O5
Average Mass653.0860 Da
Monoisotopic Mass652.60058 Da
IUPAC Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl nonadecanoate
Traditional Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChI KeyUNXQXIYZHULSKR-KDXMTYKHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP10.51ALOGPS
logP14.67ChemAxon
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 Count40ChemAxon
Refractivity195.3 m³·mol⁻¹ChemAxon
Polarizability89.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0094073  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB066029  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543763  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available