Np mrd loader

Showing NP-Card for TG(15:0/18:0/18:2(9Z,12Z))[iso6] (NP0338745)

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Record Information
Version2.0
Created at2024-09-11 17:28:36 UTC
Updated at2024-09-11 17:28:36 UTC
NP-MRD IDNP0338745
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(15:0/18:0/18:2(9Z,12Z))[iso6]
DescriptionTG(15:0/18:0/18:2(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(15:0/18:0/18:2(9Z,12Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/18:0/18:2(9Z,12Z))[iso6] can be biosynthesized from DG(15:0/18:0/0:0) And linoleoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In humans, TG(15:0/18:0/18:2(9Z,12Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])


  Mrv0541 02251200432D          

 61 60  0  0  1  0            999 V2000
   20.2130    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9961    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8206    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2571    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5182    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3427    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7792    4.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6037    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0402    5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8648    5.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3013    6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1258    6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5138    5.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5623    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3868    6.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.7749    6.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5994    6.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9874    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5509    4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8119    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1999    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0244    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4125    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2370    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6250    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4495    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8375    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6621    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0501    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8746    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2626    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0871    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4751   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8234    7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6479    7.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0844    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6964    8.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9089    8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3454    8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1700    8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6065    9.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4310    9.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8675   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6920   10.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1285   10.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9531   10.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3896   11.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0016   12.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4381   12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0501   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4866   14.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0986   15.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5351   15.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1471   16.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9503    6.0629    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
 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
 38 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  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
 21 61  1  6  0  0  0
M  END
Download

3D MOL for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])

Download
3D SDF for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])

  Mrv0541 02251200432D          

 61 60  0  0  1  0            999 V2000
   20.2130    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9961    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8206    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2571    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5182    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3427    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7792    4.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6037    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0402    5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8648    5.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3013    6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1258    6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5138    5.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5623    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3868    6.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.7749    6.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5994    6.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9874    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5509    4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8119    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1999    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0244    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4125    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2370    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6250    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4495    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8375    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6621    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0501    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8746    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2626    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0871    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4751   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8234    7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6479    7.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0844    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6964    8.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9089    8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3454    8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1700    8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6065    9.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4310    9.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8675   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6920   10.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1285   10.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9531   10.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3896   11.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0016   12.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4381   12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0501   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4866   14.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0986   15.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5351   15.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1471   16.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9503    6.0629    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
 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
 38 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  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
 21 61  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338745

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,51H,4-15,17-18,20-24,26,28-50H2,1-3H3/t51-/m1/s1

> <INCHI_KEY>
HRJZTBUCFKIMBE-NLXJDERGSA-N

> <FORMULA>
C54H100O6

> <MOLECULAR_WEIGHT>
845.3682

> <EXACT_MASS>
844.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.71050219331349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.534010366000004

> <ALOGPS_LOGS>
-8.04

> <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>
257.3265

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])
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PDB for NP0338745 (TG(15:0/18:0/18:2(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      37.731   1.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.085   2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.624   2.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.439   3.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.978   3.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.793   5.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.332   5.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.147   6.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.686   6.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.501   7.659   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.040   7.606   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.855   8.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.394   8.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.208  10.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      55.748  10.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.562  11.422   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.101  11.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      58.826  10.011   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      58.916  12.677   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      60.455  12.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.180  11.265   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      62.719  11.213   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      63.443   9.854   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      62.628   8.547   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      64.982   9.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.706   8.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.246   8.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.970   7.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.509   6.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      70.233   5.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.772   5.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.497   4.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      74.036   4.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      74.760   2.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      76.299   2.745   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      77.024   1.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      78.563   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      79.287  -0.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      61.270  13.931   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      62.809  13.879   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      63.624  15.186   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      62.900  16.544   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      65.163  15.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      65.978  16.440   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      67.517  16.388   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      68.332  17.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      69.871  17.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      70.686  18.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      72.225  18.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      73.040  20.203   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      74.579  20.151   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      75.394  21.458   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      74.670  22.817   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      75.484  24.124   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      74.760  25.483   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      75.575  26.790   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      74.851  28.149   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      75.666  29.455   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      74.941  30.815   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      59.641  11.317   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   40   61                                             
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                                                            
CONECT   40   21   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   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   60                                                       
CONECT   60   59                                                            
CONECT   61   21                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

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3D PDB for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])
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SMILES for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for NP0338745 (TG(15:0/18:0/18:2(9Z,12Z))[iso6])
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,51H,4-15,17-18,20-24,26,28-50H2,1-3H3/t51-/m1/s1
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SynonymsNot Available
Chemical FormulaC54H100O6
Average Mass845.3682 Da
Monoisotopic Mass844.75199 Da
IUPAC Name(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12-dienoate
Traditional Name(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,51H,4-15,17-18,20-24,26,28-50H2,1-3H3/t51-/m1/s1
InChI KeyHRJZTBUCFKIMBE-NLXJDERGSA-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
logP10.74ALOGPS
logP19.53ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity257.33 m³·mol⁻¹ChemAxon
Polarizability113.71 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 IDFDB028389  
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