Np mrd loader

Showing NP-Card for TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6] (NP0338868)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 18:23:35 UTC
Updated at2024-09-11 18:23:35 UTC
NP-MRD IDNP0338868
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6]
DescriptionTG(16:1(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(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6] can be biosynthesized from DG(16:1(9Z)/14:0/0:0) And linoleoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(16:1(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 NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])


  Mrv0541 02251204272D          

 58 57  0  0  1  0            999 V2000
   -3.2758    8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   10.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   13.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   15.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   15.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9614   16.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   16.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   17.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   17.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   18.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   19.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   19.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   20.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   21.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   21.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   22.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   23.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   23.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   24.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   24.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   26.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   14.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   14.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   13.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   12.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826    5.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   16.1037    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
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  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
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 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
 48 47  1  4  0  0  0
 48 49  2  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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 17 58  1  1  0  0  0
M  END
Download

3D MOL for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])

Download
3D SDF for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])

  Mrv0541 02251204272D          

 58 57  0  0  1  0            999 V2000
   -3.2758    8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   10.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   13.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   15.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   15.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9614   16.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   16.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   17.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   17.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   18.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   19.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   19.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   20.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   21.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   21.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   22.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   23.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   23.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   24.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   24.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   26.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   14.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   14.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   13.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   13.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   12.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826    5.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   16.1037    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
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  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
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 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
 48 47  1  4  0  0  0
 48 49  2  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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 17 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338868

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,48H,4-15,17-18,21-22,26-47H2,1-3H3/t48-/m1/s1

> <INCHI_KEY>
UISFXCLEVHIWGH-QSCHNALKSA-N

> <FORMULA>
C51H92O6

> <MOLECULAR_WEIGHT>
801.2726

> <EXACT_MASS>
800.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
106.38340740603223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
17.838382714333335

> <ALOGPS_LOGS>
-8.06

> <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>
244.64010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
Download
PDB for NP0338868 (TG(16:1(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      -6.115  15.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.193  17.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.698  17.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.271  19.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.776  19.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.349  21.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  21.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.573  23.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.068  23.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.495  24.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.990  25.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.417  26.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.912  27.101   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.980  25.991   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.339  28.581   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.834  28.951   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.261  30.430   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.194  31.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.621  33.019   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.116  33.389   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.553  34.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.980  35.609   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.912  36.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.339  38.198   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.272  39.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.699  40.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.631  41.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.058  43.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.553  43.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.980  45.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.475  45.596   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.902  47.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.397  47.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.824  48.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.319  49.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.902  27.841   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.475  26.361   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.543  25.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.038  25.621   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.116  23.772   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.183  22.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.756  21.183   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.824  20.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.397  18.593   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.465  17.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.038  16.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.105  14.895   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.678  13.415   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.746  12.305   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.241  12.675   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.309  11.565   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.804  11.935   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.872  10.826   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.366  11.196   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.434  10.086   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.929  10.456   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       7.766  30.060   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   37   58                                             
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                                                            
CONECT   37   17   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   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                                                            
CONECT   58   17                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

Download
3D PDB for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
Download
SMILES for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC
Download
INCHI for NP0338868 (TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6])
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,48H,4-15,17-18,21-22,26-47H2,1-3H3/t48-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC51H92O6
Average Mass801.2726 Da
Monoisotopic Mass800.68939 Da
IUPAC Name(2R)-3-(hexadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate
Traditional Name(2R)-3-(hexadec-9-enoyloxy)-2-(tetradecanoyloxy)propyl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,48H,4-15,17-18,21-22,26-47H2,1-3H3/t48-/m1/s1
InChI KeyUISFXCLEVHIWGH-QSCHNALKSA-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
logP10.64ALOGPS
logP17.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity244.64 m³·mol⁻¹ChemAxon
Polarizability106.38 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 IDFDB027573  
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