NP-MRD: Showing NP-Card for Glycerol tritetracosanoate (NP0335435)

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Record Information

Version

2.0

Created at

2024-09-11 01:36:00 UTC

Updated at

2024-09-11 01:36:00 UTC

NP-MRD ID

NP0335435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol tritetracosanoate

Description

TG(24:0/24:0/24:0), Also known as tag(72:0) Or tracylglycerol(72:0), Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(24:0/24:0/24:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(24:0/24:0/24:0) Can be biosynthesized from DG(24:0/24:0/0:0) And tetracosanoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(24:0/24:0/24:0) Is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303262002302D          

 81 80  0  0  0  0            999 V2000
   -7.8233   -0.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 80  1  0  0  0  0
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M  END


  Mrv1652303262002302D          

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   -5.5507   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0368   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4739   -2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3

> <INCHI_KEY>
KNXWLXDVNAYUHZ-UHFFFAOYSA-N

> <FORMULA>
C75H146O6

> <MOLECULAR_WEIGHT>
1143.9581

> <EXACT_MASS>
1143.111942404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
227

> <JCHEM_AVERAGE_POLARIZABILITY>
161.00843018093022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
29.593795644333333

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
351.71430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
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HETATM   62  C   UNK     0      12.810  -2.691   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.340  -1.876   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.872  -2.691   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.404  -1.876   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.935  -2.691   0.000  0.00  0.00           C+0
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HETATM   70  C   UNK     0       1.224  -2.691   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.244  -1.876   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.713  -2.691   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.181  -1.876   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.487  -2.691   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.955  -1.876   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -7.424  -2.691   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.892  -1.876   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.361  -2.691   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -11.830  -1.876   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -13.135  -2.691   0.000  0.00  0.00           C+0
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CONECT    1    2   80                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4   55                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   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    5   54   56                                                  
CONECT   56   55                                                            
CONECT   57   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   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80    1   79   81                                                  
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  160    0
END

View in JSmol

Synonyms

Value	Source
1,2,3-Propanetriyl tetracosanoate, 9ci	HMDB
1-Lignoceroyl-2-lignoceroyl-3-lignoceroyl-glycerol	HMDB
1-Tetracosanoyl-2-tetracosanoyl-3-tetracosanoyl-glycerol	HMDB
Glycerol tritetracosanoate	HMDB
TAG(24:0/24:0/24:0)	HMDB
TAG(72:0)	HMDB
TG(72:0)	HMDB
Tracylglycerol(24:0/24:0/24:0)	HMDB
Tracylglycerol(72:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Trilignocerin	HMDB
TG(24:0/24:0/24:0)	Lipid Annotator

Chemical Formula

C₇₅H₁₄₆O₆

Average Mass

1143.9581 Da

Monoisotopic Mass

1143.11194 Da

IUPAC Name

1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

Traditional Name

1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3

InChI Key

KNXWLXDVNAYUHZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.45	ALOGPS
logP	29.59	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	351.71 m³·mol⁻¹	ChemAxon
Polarizability	161.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0047149

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003153

KNApSAcK ID

Not Available

Chemspider ID

19105235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22889661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycerol tritetracosanoate (NP0335435)

MOL for NP0335435 (Glycerol tritetracosanoate)

3D MOL for NP0335435 (Glycerol tritetracosanoate)

3D SDF for NP0335435 (Glycerol tritetracosanoate)

3D-SDF for NP0335435 (Glycerol tritetracosanoate)

PDB for NP0335435 (Glycerol tritetracosanoate)

3D PDB for NP0335435 (Glycerol tritetracosanoate)

SMILES for NP0335435 (Glycerol tritetracosanoate)

INCHI for NP0335435 (Glycerol tritetracosanoate)

Structure for NP0335435 (Glycerol tritetracosanoate)

3D Structure for NP0335435 (Glycerol tritetracosanoate)