Showing NP-Card for TG(18:1(9Z)/18:0/18:0) (NP0334741)

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Record Information
Version2.0
Created at2024-09-10 19:46:07 UTC
Updated at2024-09-10 19:46:07 UTC
NP-MRD IDNP0334741
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(9Z)/18:0/18:0)
DescriptionTG(18:1(9Z)/18:0/18:0) Belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:1(9Z)/18:0/18:0) was first documented in 2002 (PMID: 11913692). TG(18:1(9Z)/18:0/18:0) Is made up of one 9Z-octadecenoyl(R1), one octadecanoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334741 (TG(18:1(9Z)/18:0/18:0))

  Mrv1652303302020372D          

 63 62  0  0  1  0            999 V2000
   16.2876   -8.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586   -9.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440   -8.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0020   -9.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5730  -10.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -7.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7178   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4324   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006  -15.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861  -15.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0033   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1468   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861  -16.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2888   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8612   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152  -14.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716  -17.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5744   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5758   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716  -17.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 61  2  0  0  0  0
 60 63  1  0  0  0  0
M  END
Download

3D MOL for NP0334741 (TG(18:1(9Z)/18:0/18:0))

Download
3D SDF for NP0334741 (TG(18:1(9Z)/18:0/18:0))
  Mrv1652303302020372D          

 63 62  0  0  1  0            999 V2000
   16.2876   -8.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586   -9.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440   -8.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5730  -10.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -7.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4324   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0334741

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m0/s1

> <INCHI_KEY>
YFFIQXNTTVSKJC-NZEOUKRFSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.40854898038937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
270.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334741 (TG(18:1(9Z)/18:0/18:0))
Download
PDB for NP0334741 (TG(18:1(9Z)/18:0/18:0))
HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
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HETATM    2  O   UNK     0      27.736 -18.092   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.402 -15.782   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.737 -17.322   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.070 -20.402   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.068 -13.472   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      42.407 -15.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.740 -15.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.401 -28.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.067 -29.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.073 -15.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.074 -15.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.401 -27.332   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.067 -31.182   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.739 -15.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.408 -15.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.735 -26.563   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.734 -31.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.406 -15.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.741 -15.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.734 -33.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.735 -25.022   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.072 -15.782   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.075 -15.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.400 -34.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.068 -24.252   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.738 -15.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.409 -15.782   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.400 -35.802   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.068 -22.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.405 -15.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.743 -15.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.067 -36.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.402 -21.942   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.071 -15.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.076 -15.782   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.067 -38.113   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.402 -20.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.737 -15.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.410 -15.012   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.733 -38.883   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.070 -15.782   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.736 -19.632   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.734 -15.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.400 -15.782   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.070 -17.322   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.067 -15.782   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.398 -20.402   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.732 -19.632   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.067 -15.012   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.401 -15.012   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.398 -21.942   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.732 -18.092   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.736 -15.012   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.733 -15.782   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.064 -22.712   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.065 -17.322   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.735 -15.782   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.399 -15.012   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.064 -24.252   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.065 -15.782   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.068 -15.012   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.730 -25.022   0.000  0.00  0.00           C+0
CONECT    1   39   42                                                       
CONECT    2   43   46                                                       
CONECT    3   54   62                                                       
CONECT    4   39                                                            
CONECT    5   43                                                            
CONECT    6   62                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   22                                                       
CONECT   18   14   21                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   18   25                                                       
CONECT   22   17   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   43                                                       
CONECT   39    1    4   35                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42    1   46   54                                                  
CONECT   43    2    5   38                                                  
CONECT   44   45   47                                                       
CONECT   45   44   50                                                       
CONECT   46    2   42                                                       
CONECT   47   44   51                                                       
CONECT   48   49   52                                                       
CONECT   49   48   53                                                       
CONECT   50   45   55                                                       
CONECT   51   47   58                                                       
CONECT   52   48   56                                                       
CONECT   53   49   57                                                       
CONECT   54    3   42                                                       
CONECT   55   50   59                                                       
CONECT   56   52   60                                                       
CONECT   57   53   61                                                       
CONECT   58   51   62                                                       
CONECT   59   55   61                                                       
CONECT   60   56   63                                                       
CONECT   61   57   59                                                       
CONECT   62    3    6   58                                                  
CONECT   63   60                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0334741 (TG(18:1(9Z)/18:0/18:0))
Download
SMILES for NP0334741 (TG(18:1(9Z)/18:0/18:0))
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0334741 (TG(18:1(9Z)/18:0/18:0))
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m0/s1
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View in JSmol
Synonyms
Chemical FormulaC57H108O6
Average Mass889.4638 Da
Monoisotopic Mass888.81459 Da
IUPAC Name(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m0/s1
InChI KeyYFFIQXNTTVSKJC-NZEOUKRFSA-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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
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 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
logP10.73ALOGPS
logP21.23ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity270.01 m³·mol⁻¹ChemAxon
Polarizability120.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB094033  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16058371  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692  ]