Np mrd loader

Showing NP-Card for TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6] (NP0338864)

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Record Information
Version2.0
Created at2024-09-11 18:21:33 UTC
Updated at2024-09-11 18:21:34 UTC
NP-MRD IDNP0338864
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6]
DescriptionTG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6] 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(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6] can be biosynthesized from DG(18:1(11Z)/16:1(9Z)/0:0) And oleoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])


  Mrv0541 02251204192D          

 62 61  0  0  1  0            999 V2000
   10.0401   14.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    4.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    7.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 22 62  1  6  0  0  0
M  END
Download

3D MOL for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])

Download
3D SDF for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])

  Mrv0541 02251204192D          

 62 61  0  0  1  0            999 V2000
   10.0401   14.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    4.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1849    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6125    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    7.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,26,28,52H,4-18,20,23,25,27,29-51H2,1-3H3/t52-/m1/s1

> <INCHI_KEY>
OGWGRVYSSZTIHF-OIVUAWODSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
114.91730524768059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.12

> <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>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])
Download
PDB for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      18.742  26.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.742  24.681   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.075  23.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.075  22.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.409  21.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.409  20.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.743  19.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.743  17.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.076  16.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.746  16.981   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.079  14.671   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.414  14.671   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      42.748  16.981   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      57.418  14.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.752  15.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      58.752  16.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.086  17.751   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.086  19.291   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      61.419  20.061   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      61.419  21.601   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      38.747  13.131   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      37.413  12.361   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      36.079  13.131   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.413  10.821   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.079  10.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.079   8.511   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.746   7.741   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.746   6.201   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.412   5.431   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.412   3.891   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.078   3.121   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.078   1.581   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.745   0.811   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.411   1.581   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.077   0.811   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.744   1.581   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.410   0.811   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.076   1.581   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      40.081  13.901   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44   62                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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                                                            
CONECT   62   22                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

Download
3D PDB for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])
Download
SMILES for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
Download
INCHI for NP0338864 (TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6])
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,26,28,52H,4-18,20,23,25,27,29-51H2,1-3H3/t52-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC55H100O6
Average Mass857.3789 Da
Monoisotopic Mass856.75199 Da
IUPAC Name(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadec-11-enoate
Traditional Name(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadec-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
InChI Identifier
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,26,28,52H,4-18,20,23,25,27,29-51H2,1-3H3/t52-/m1/s1
InChI KeyOGWGRVYSSZTIHF-OIVUAWODSA-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 DescriptorsNot Available
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
logP19.62ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.04 m³·mol⁻¹ChemAxon
Polarizability114.92 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 IDFDB027594  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available