Np mrd loader

Showing NP-Card for TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3] (NP0338753)

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Record Information
Version2.0
Created at2024-09-11 17:31:30 UTC
Updated at2024-09-11 17:31:31 UTC
NP-MRD IDNP0338753
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3]
DescriptionTG(18:1(11Z)/16:1(9Z)/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)/16:1(9Z)/18:1(11Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3] can be biosynthesized from DG(18:1(11Z)/16:1(9Z)/0:0) And cis-vaccenoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])


  Mrv0541 02251200582D          

 61 60  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    1.5612    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
  7  6  1  4  0  0  0
  7  8  2  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
 20 21  1  0  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  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 36 35  1  4  0  0  0
 36 37  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 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
 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
 60 61  1  0  0  0  0
M  END
Download

3D MOL for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])

Download
3D SDF for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])

  Mrv0541 02251200582D          

 61 60  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    1.5612    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
  7  6  1  4  0  0  0
  7  8  2  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
 20 21  1  0  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  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 36 35  1  4  0  0  0
 36 37  2  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
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 45 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
 51 52  1  0  0  0  0
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 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
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3

> <INCHI_KEY>
BDCYUJLSXCABLJ-UHFFFAOYSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.08897297744636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])
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PDB for NP0338753 (TG(18:1(11Z)/16:1(9Z)/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      22.385  25.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.385  23.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.719  22.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.719  21.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.053  20.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.053  19.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.723  18.314   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.057  16.004   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      42.391  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      46.392  16.004   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      47.725  18.314   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.729  18.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      65.063  19.084   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.063  20.624   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      66.397  21.394   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      66.397  22.934   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      43.724  14.464   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      42.391  13.694   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      41.057  14.464   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      42.391  12.154   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.057  11.384   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.057   9.844   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      39.723   9.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.723   7.534   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.389   6.764   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.389   5.224   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.056   4.454   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.056   2.914   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.722   2.144   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.388   2.914   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.055   2.144   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.721   2.914   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.387   2.144   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.054   2.914   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                                                       
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                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

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3D PDB for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])
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SMILES for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
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INCHI for NP0338753 (TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3])
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3
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SynonymsNot Available
Chemical FormulaC55H100O6
Average Mass857.3789 Da
Monoisotopic Mass856.75199 Da
IUPAC Name2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate
Traditional Name2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
InChI Identifier
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3
InChI KeyBDCYUJLSXCABLJ-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
logP10.74ALOGPS
logP19.62ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.04 m³·mol⁻¹ChemAxon
Polarizability115.09 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 IDFDB027593  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76042930  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available