Np mrd loader

Showing NP-Card for TG(18:1(9Z)/14:0/18:1(9Z))[iso3] (NP0338848)

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Record Information
Version2.0
Created at2024-09-11 18:14:36 UTC
Updated at2024-09-11 18:14:37 UTC
NP-MRD IDNP0338848
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(9Z)/14:0/18:1(9Z))[iso3]
DescriptionTG(18:1(9Z)/14:0/18:1(9Z))[iso3] 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(9Z)/14:0/18:1(9Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(9Z)/14:0/18:1(9Z))[iso3] can be biosynthesized from DG(18:1(9Z)/14:0/0:0) And oleoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(9Z)/14:0/18:1(9Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])


  Mrv0541 02251203572D          

 59 58  0  0  0  0            999 V2000
   -3.2758    8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   10.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   13.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   15.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   15.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   16.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   16.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   17.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   17.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   18.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   19.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   19.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   20.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   21.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   21.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   22.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   23.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   23.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   24.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   24.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   26.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   27.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   27.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   14.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   14.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   13.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   12.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.8271    0.0000 C   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  2  0  0  0  0
 14 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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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  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
M  END
Download

3D MOL for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])

Download
3D SDF for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])

  Mrv0541 02251203572D          

 59 58  0  0  0  0            999 V2000
   -3.2758    8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   10.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   13.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   15.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   15.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   16.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   16.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   17.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   17.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   18.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   19.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   19.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   20.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   21.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   21.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   22.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   23.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   23.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   24.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   24.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   26.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   27.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   27.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   14.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   14.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   13.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7623   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2750    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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 52 53  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
NP0338848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3

> <INCHI_KEY>
DDNSMJIEBXEPOS-UHFFFAOYSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.69002368500753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-9-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <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>
252.72550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])
Download
PDB for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])
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      -6.115  15.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.193  17.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.698  17.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.271  19.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.776  19.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.349  21.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  21.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.573  23.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.068  23.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.495  24.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.990  25.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.417  26.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.912  27.101   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.980  25.991   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.339  28.581   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.834  28.951   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.261  30.430   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.194  31.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.621  33.019   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.116  33.389   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.553  34.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.980  35.609   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.912  36.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.339  38.198   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.272  39.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.699  40.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.631  41.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.058  43.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.553  43.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.980  45.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.475  45.596   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.902  47.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.397  47.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.824  48.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.319  49.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.746  50.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.678  51.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.902  27.841   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.475  26.361   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.543  25.252   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.038  25.621   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.116  23.772   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.183  22.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.756  21.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.824  20.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.397  18.593   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.465  17.484   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.038  16.004   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.105  14.895   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.678  13.415   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.746  12.305   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.319  10.826   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.824  10.456   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.397   8.976   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.902   8.606   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.475   7.127   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.980   6.757   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.553   5.277   0.000  0.00  0.00           C+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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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                                                            
CONECT   39   17   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   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                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

Download
3D PDB for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])
Download
SMILES for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338848 (TG(18:1(9Z)/14:0/18:1(9Z))[iso3])
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC53H98O6
Average Mass831.3416 Da
Monoisotopic Mass830.73634 Da
IUPAC Name3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-9-enoate
Traditional Name3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3
InChI KeyDDNSMJIEBXEPOS-UHFFFAOYSA-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
logP10.72ALOGPS
logP19.09ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity252.73 m³·mol⁻¹ChemAxon
Polarizability111.69 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 IDFDB027599  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76042936  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available