Np mrd loader

Showing NP-Card for TG(18:1(9Z)/18:1(9Z)/16:0) (NP0338696)

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Record Information
Version2.0
Created at2024-09-11 17:05:21 UTC
Updated at2024-09-11 17:05:21 UTC
NP-MRD IDNP0338696
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(9Z)/18:1(9Z)/16:0)
DescriptionTG(18:1(9Z)/18:1(9Z)/16:0) 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)/18:1(9Z)/16:0) Is made up of one 9Z-octadecenoyl(R1), one 9Z-octadecenoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))


  Mrv1652303302020382D          

 61 60  0  0  1  0            999 V2000
    5.2694  -16.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4529  -16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3443  -11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608  -11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670  -11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836  -10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4063  -10.0542    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 NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))

Download
3D SDF for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))

  Mrv1652303302020382D          

 61 60  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338696

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1

> <INCHI_KEY>
JFISYPWOVQNHLS-VJYDLUETSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.2209058526126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))
Download
PDB for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))
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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CONECT    1    2   21   42                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                            
CONECT   42    1   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Download
3D PDB for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))
Download
SMILES for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Download
INCHI for NP0338696 (TG(18:1(9Z)/18:1(9Z)/16:0))
InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
1-Hexadecanoyl-2,3-di-(9Z)-octadecenoyl-sn-glycerolChEBI
1-Hexadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerolChEBI
TG(16:0/18:1(9Z)/18:1(9Z))[iso3]ChEBI
TG(16:0/18:1/18:1)[iso3]ChEBI
TG[16:0/18:1(omega-9)/18:1(omega-9)]ChEBI
1-oleoyl-2-oleoyl-3-palmitoyl-glycerol SMPDB
TG(18:1/18:1/16:0) SMPDB
TG(18:1n9/18:1n9/16:0) SMPDB
TG(18:1w9/18:1w9/16:0) SMPDB
TG(52:2) SMPDB
Tag(18:1(9Z)/18:1(9Z)/16:0) SMPDB
Tag(18:1/18:1/16:0) SMPDB
Tag(18:1n9/18:1n9/16:0) SMPDB
Tag(18:1w9/18:1w9/16:0) SMPDB
Tag(52:2) SMPDB
Triacylglycerol(18:1(9Z)/18:1(9Z)/16:0) SMPDB
Triacylglycerol(18:1/18:1/16:0) SMPDB
Triacylglycerol(18:1n9/18:1n9/16:0) SMPDB
Triacylglycerol(18:1w9/18:1w9/16:0) SMPDB
Triacylglycerol(52:2) SMPDB
Triacylglycerol SMPDB
TriglycerideSMPDB
TG(18:1(9Z)/18:1(9Z)/16:0)SMPDB
Chemical FormulaC55H102O6
Average Mass859.3948 Da
Monoisotopic Mass858.76764 Da
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1
InChI KeyJFISYPWOVQNHLS-VJYDLUETSA-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
logP10.74ALOGPS
logP19.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity261.93 m³·mol⁻¹ChemAxon
Polarizability115.22 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442384  
PDB IDNot Available
ChEBI ID75847  
Good Scents IDNot Available
References
General ReferencesNot Available