Np mrd loader

Showing NP-Card for TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] (NP0338748)

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Record Information
Version2.0
Created at2024-09-11 17:29:43 UTC
Updated at2024-09-11 17:29:44 UTC
NP-MRD IDNP0338748
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]
DescriptionTG(18:1(9Z)/14:0/18:2(9Z,12Z))[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(9Z)/14:0/18:2(9Z,12Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] can be biosynthesized from DG(18:1(9Z)/14:0/0:0) And linoleoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])


  Mrv0541 02251200472D          

 60 59  0  0  1  0            999 V2000
   -4.5290    9.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   13.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   14.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   13.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   15.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   15.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4529   16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   16.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   17.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   17.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   19.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   19.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   20.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   21.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   21.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   22.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   22.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   23.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   22.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   23.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   23.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   24.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   24.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   24.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   24.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   25.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   14.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   13.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   12.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   11.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   10.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    8.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211    7.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852    5.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8017    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   16.1238    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  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  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
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 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
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 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
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  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
 17 60  1  1  0  0  0
M  END
Download

3D MOL for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])

Download
3D SDF for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])

  Mrv0541 02251200472D          

 60 59  0  0  1  0            999 V2000
   -4.5290    9.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   13.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   14.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   13.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   15.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   15.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4529   16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   16.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   17.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   17.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   19.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8405   20.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7991   23.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   22.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8546   24.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980   24.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   25.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   14.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5549   12.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   11.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3922   11.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5963   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8004    8.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8017    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   16.1238    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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 58 59  1  0  0  0  0
 17 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H96O6/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/h16,19,24-27,50H,4-15,17-18,20-23,28-49H2,1-3H3/t50-/m0/s1

> <INCHI_KEY>
WBZBEPPZYAUHCV-DPDRHGIRSA-N

> <FORMULA>
C53H96O6

> <MOLECULAR_WEIGHT>
829.3257

> <EXACT_MASS>
828.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.76044454377748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
18.727520044333332

> <ALOGPS_LOGS>
-8.11

> <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>
253.84210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
Download
PDB for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[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      -8.454  17.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.930  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.358  18.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.834  18.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.263  20.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.738  20.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.167  22.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.643  22.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.071  23.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.453  23.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.025  25.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.549  25.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.120  27.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.645  27.238   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.597  26.028   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.216  28.668   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.741  28.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.312  30.318   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.359  31.528   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.931  32.958   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.455  33.178   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.978  34.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.550  35.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.597  36.808   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.169  38.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.216  39.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.788  40.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.835  42.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.311  41.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.358  43.078   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.834  42.858   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.882  44.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.643  43.848   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.595  45.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.120  44.838   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.072  46.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.596  45.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.549  47.038   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.693  27.678   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.121  26.248   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.074  25.038   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.598  25.258   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.502  23.608   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.455  22.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.979  22.618   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.932  21.408   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.361  19.978   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.313  18.768   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.742  17.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.694  16.128   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.123  14.698   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.075  13.488   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.599  13.708   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.552  12.498   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.076  12.718   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.029  11.508   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.553  11.728   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.506  10.518   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.030  10.738   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0       6.788  30.098   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39   60                                             
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                                                            
CONECT   60   17                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

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3D PDB for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
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SMILES for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC
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INCHI for NP0338748 (TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
InChI=1S/C53H96O6/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/h16,19,24-27,50H,4-15,17-18,20-23,28-49H2,1-3H3/t50-/m0/s1
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SynonymsNot Available
Chemical FormulaC53H96O6
Average Mass829.3257 Da
Monoisotopic Mass828.72069 Da
IUPAC Name(2R)-3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate
Traditional Name(2R)-3-(octadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H96O6/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/h16,19,24-27,50H,4-15,17-18,20-23,28-49H2,1-3H3/t50-/m0/s1
InChI KeyWBZBEPPZYAUHCV-DPDRHGIRSA-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
    • 

  • Octadecanoid
    • 

  • 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
logP18.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity253.84 m³·mol⁻¹ChemAxon
Polarizability110.76 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 IDFDB027600  
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