NP-MRD: Showing NP-Card for TG(18:0/18:1(9Z)/16:0) (NP0340092)

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Record Information

Version

2.0

Created at

2024-09-12 01:28:41 UTC

Updated at

2024-09-12 01:28:41 UTC

NP-MRD ID

NP0340092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TG(18:0/18:1(9Z)/16:0)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

1-octadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-sn-glycerol TG(18:0/18:1(9Z)/16:0)
  Mrv2104 05272304002D          

 62 61  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4659   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1812   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 46  5  1  0  0  0  0
 27  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

1-octadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-sn-glycerol TG(18:0/18:1(9Z)/16:0)
  Mrv2104 05272304002D          

 62 61  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8953   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46  5  1  0  0  0  0
 27  6  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/s2

> <INCHI_KEY>
QXPXMOHHFYONAC-VGCJGGMYNA-N

> <FORMULA>
C55H104O6

> <MOLECULAR_WEIGHT>
861.431

> <EXACT_MASS>
860.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.4186330554723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
20.34050068766667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
260.8109

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-octadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.005 -15.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.672 -15.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   46                                                       
CONECT    6    2   27                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   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                                                            
CONECT   46    5   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                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₁₀₄O₆

Average Mass

861.4310 Da

Monoisotopic Mass

860.78329 Da

IUPAC Name

(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/s2

InChI Key

QXPXMOHHFYONAC-VGCJGGMYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	20.34	ChemAxon
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	53	ChemAxon
Refractivity	260.81 m³·mol⁻¹	ChemAxon
Polarizability	116.42 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

Not Available

References

General References

Not Available

Showing NP-Card for TG(18:0/18:1(9Z)/16:0) (NP0340092)

MOL for NP0340092 (TG(18:0/18:1(9Z)/16:0))

3D MOL for NP0340092 (TG(18:0/18:1(9Z)/16:0))

3D SDF for NP0340092 (TG(18:0/18:1(9Z)/16:0))

3D-SDF for NP0340092 (TG(18:0/18:1(9Z)/16:0))

PDB for NP0340092 (TG(18:0/18:1(9Z)/16:0))

3D PDB for NP0340092 (TG(18:0/18:1(9Z)/16:0))

SMILES for NP0340092 (TG(18:0/18:1(9Z)/16:0))

INCHI for NP0340092 (TG(18:0/18:1(9Z)/16:0))

Structure for NP0340092 (TG(18:0/18:1(9Z)/16:0))

3D Structure for NP0340092 (TG(18:0/18:1(9Z)/16:0))