Np mrd loader

Showing NP-Card for TG(15:0/20:0/14:1(9Z))[iso6] (NP0338728)

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Record Information
Version2.0
Created at2024-09-11 17:21:04 UTC
Updated at2024-09-11 17:21:05 UTC
NP-MRD IDNP0338728
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(15:0/20:0/14:1(9Z))[iso6]
DescriptionTG(15:0/20:0/14:1(9Z))[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(15:0/20:0/14:1(9Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/20:0/14:1(9Z))[iso6] can be biosynthesized from DG(15:0/20:0/0:0) And myristoleoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(15:0/20:0/14:1(9Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])


  Mrv0541 02251200152D          

 59 58  0  0  1  0            999 V2000
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   10.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   10.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078    9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368    6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368    5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512    5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   13.6855    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  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
 23 22  1  6  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  2  0  0  0  0
 26 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 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
 50 51  1  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
 23 59  1  1  0  0  0
M  END
Download

3D MOL for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])

Download
3D SDF for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])

  Mrv0541 02251200152D          

 59 58  0  0  1  0            999 V2000
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   10.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   10.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078    9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368    6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368    5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512    5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   13.6855    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
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 15 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
 23 22  1  6  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  2  0  0  0  0
 26 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 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
 50 51  1  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
 23 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/t49-/m0/s1

> <INCHI_KEY>
OYJCGTSOIVQMIE-GGCSAXROSA-N

> <FORMULA>
C52H98O6

> <MOLECULAR_WEIGHT>
819.3309

> <EXACT_MASS>
818.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.4447063396756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(pentadecanoyloxy)-3-(tetradec-9-enoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
19.006794692666666

> <ALOGPS_LOGS>
-7.87

> <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>
247.00790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(pentadecanoyloxy)-3-(tetradec-9-enoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])
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PDB for NP0338728 (TG(15:0/20:0/14:1(9Z))[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      40.246  24.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.251  24.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      61.585  24.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      62.919  24.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      65.586  22.466   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      66.920  24.776   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      70.921  24.006   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      72.255  26.316   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      89.593  24.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      90.926  24.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      68.254  22.466   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      69.587  21.696   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      69.587  20.156   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      68.254  19.386   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      70.921  19.386   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      70.921  17.846   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      72.255  17.076   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      72.255  15.536   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      73.588  14.766   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      73.588  13.226   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      74.922  12.456   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      74.922  10.916   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      76.256  10.146   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      76.256   8.606   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      77.589   7.836   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      78.923   8.606   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      80.257   7.836   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      68.254  25.546   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   42   59                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   23   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   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                                                            
CONECT   59   23                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

Download
3D PDB for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])
Download
SMILES for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Download
INCHI for NP0338728 (TG(15:0/20:0/14:1(9Z))[iso6])
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/t49-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC52H98O6
Average Mass819.3309 Da
Monoisotopic Mass818.73634 Da
IUPAC Name(2R)-1-(pentadecanoyloxy)-3-(tetradec-9-enoyloxy)propan-2-yl icosanoate
Traditional Name(2R)-1-(pentadecanoyloxy)-3-(tetradec-9-enoyloxy)propan-2-yl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/t49-/m0/s1
InChI KeyOYJCGTSOIVQMIE-GGCSAXROSA-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
logP10.67ALOGPS
logP19.01ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity247.01 m³·mol⁻¹ChemAxon
Polarizability110.44 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 IDFDB028398  
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