Np mrd loader

Showing NP-Card for TG(16:1(9Z)/18:0/18:1(11Z))[iso6] (NP0338914)

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Record Information
Version2.0
Created at2024-09-11 18:42:41 UTC
Updated at2024-09-11 18:42:41 UTC
NP-MRD IDNP0338914
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(16:1(9Z)/18:0/18:1(11Z))[iso6]
DescriptionTG(16:1(9Z)/18:0/18:1(11Z))[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(16:1(9Z)/18:0/18:1(11Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:1(9Z)/18:0/18:1(11Z))[iso6] can be biosynthesized from DG(16:1(9Z)/18:0/0:0) And cis-vaccenoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(16:1(9Z)/18:0/18:1(11Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])


  Mrv0541 02251205272D          

 62 61  0  0  1  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5690   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5690   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    8.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664    7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   11.5421    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
  8  9  1  0  0  0  0
  9 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
 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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  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
 21 43  1  0  0  0  0
 43 44  1  0  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 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
 21 62  1  6  0  0  0
M  END
Download

3D MOL for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])

Download
3D SDF for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])

  Mrv0541 02251205272D          

 62 61  0  0  1  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5690   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5690   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    8.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664    7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7098    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2809   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   11.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  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
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338914

> <DATABASE_NAME>
NP-MRD

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

> <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/h19,21-22,24,52H,4-18,20,23,25-51H2,1-3H3/t52-/m1/s1

> <INCHI_KEY>
QOKAQJJBGBHKQF-OIVUAWODSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
116.05832590442385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(octadecanoyloxy)propyl octadec-11-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>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])
Download
PDB for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[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      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.321  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      55.989  18.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      57.323  20.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      61.324  20.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      62.657  22.315   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      77.328  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.661  20.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      78.661  22.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      79.995  23.085   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      79.995  24.625   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      81.329  25.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      81.329  26.935   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      58.656  18.465   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      59.990  17.695   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      59.990  16.155   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      58.656  15.385   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      61.324  15.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      61.324  13.845   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      62.657  13.075   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.657  11.535   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      63.991  10.765   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      63.991   9.225   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      65.325   8.455   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      65.325   6.915   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      66.658   6.145   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      66.658   4.605   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      65.325   3.835   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      65.325   2.295   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      63.991   1.525   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      63.991  -0.015   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      62.657  -0.785   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      58.656  21.545   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   43   62                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   42                                                       
CONECT   42   41                                                            
CONECT   43   21   44                                                       
CONECT   44   43   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   21                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

Download
3D PDB for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])
Download
SMILES for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])
[H][C@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0338914 (TG(16:1(9Z)/18:0/18:1(11Z))[iso6])
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/h19,21-22,24,52H,4-18,20,23,25-51H2,1-3H3/t52-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC55H102O6
Average Mass859.3948 Da
Monoisotopic Mass858.76764 Da
IUPAC Name(2S)-3-(hexadec-9-enoyloxy)-2-(octadecanoyloxy)propyl octadec-11-enoate
Traditional Name(2S)-3-(hexadec-9-enoyloxy)-2-(octadecanoyloxy)propyl octadec-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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/h19,21-22,24,52H,4-18,20,23,25-51H2,1-3H3/t52-/m1/s1
InChI KeyQOKAQJJBGBHKQF-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
logP19.98ChemAxon
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
Polarizability116.06 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 IDFDB027576  
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