Np mrd loader

Showing NP-Card for TG(18:1(11Z)/14:0/18:1(11Z))[iso3] (NP0338971)

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Record Information
Version2.0
Created at2024-09-11 19:01:31 UTC
Updated at2024-09-11 19:01:31 UTC
NP-MRD IDNP0338971
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(11Z)/14:0/18:1(11Z))[iso3]
DescriptionTG(18:1(11Z)/14:0/18:1(11Z))[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(11Z)/14:0/18:1(11Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(11Z)/14:0/18:1(11Z))[iso3] can be biosynthesized from DG(18:1(11Z)/14:0/0:0) And cis-vaccenoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(11Z)/14:0/18:1(11Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])


  Mrv0541 02251207022D          

 59 58  0  0  0  0            999 V2000
   -2.0002    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   11.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   12.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   13.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   14.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   14.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   15.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   16.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   15.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   16.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   18.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   18.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   19.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   19.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   20.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   21.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   21.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   22.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   23.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   23.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   24.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   25.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   25.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   26.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   27.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   27.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   28.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   28.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   29.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   29.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   16.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   15.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   15.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   15.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536   14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073   14.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984   13.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0431   11.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   11.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   10.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775    7.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    7.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641    7.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268    7.4010    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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  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
 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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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 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 NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])

Download
3D SDF for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])

  Mrv0541 02251207022D          

 59 58  0  0  0  0            999 V2000
   -2.0002    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   11.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   12.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   13.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   14.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   14.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   15.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   16.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   15.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   16.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   18.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   18.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   19.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   19.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   20.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   21.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   21.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   22.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   23.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   23.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   24.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   25.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   25.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   26.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   27.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   27.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   28.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   28.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   29.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   29.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   16.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   15.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   15.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   15.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1521   12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0431   11.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   11.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2417   10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0939    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5103    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9268    7.4010    0.0000 C   0  0  0  0  0  0  0  0  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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 49 50  1  0  0  0  0
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 52 53  2  0  0  0  0
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 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>
NP0338971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC

> <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/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3

> <INCHI_KEY>
KSDAXSHCJFDETR-UHFFFAOYSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.73966401685558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadec-11-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.70

> <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>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
252.7255

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadec-11-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])
Download
PDB for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[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      -3.734  16.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.107  18.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.683  19.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.480  20.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.944  21.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.147  23.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.571  23.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.775  25.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.198  25.792   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.402  27.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.825  27.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.029  29.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.452  30.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.673  29.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.656  31.546   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.079  32.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.283  33.660   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.063  34.599   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.266  36.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.690  36.713   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.046  37.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.249  38.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.029  39.531   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.232  41.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.012  41.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.215  43.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.995  44.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.198  45.989   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.978  46.929   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.181  48.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.605  49.042   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.809  50.569   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.232  51.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.436  52.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.859  53.270   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.063  54.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.486  55.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.300  31.194   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.096  29.667   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.317  28.728   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.740  29.315   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.113  27.201   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.334  26.262   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.130  24.736   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.351  23.796   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.147  22.270   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.368  21.330   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.164  19.804   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.385  18.864   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.181  17.338   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.401  16.398   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.198  14.872   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.418  13.933   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.842  14.520   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.062  13.580   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.486  14.167   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.706  13.228   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.130  13.815   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 NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])
Download
SMILES for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[iso3])
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC
Download
INCHI for NP0338971 (TG(18:1(11Z)/14:0/18:1(11Z))[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/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC53H98O6
Average Mass831.3416 Da
Monoisotopic Mass830.73634 Da
IUPAC Name3-(octadec-11-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate
Traditional Name3-(octadec-11-enoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC
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/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3
InChI KeyKSDAXSHCJFDETR-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
logP10.7ALOGPS
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
Polarizability111.74 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 IDFDB027585  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76042922  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available