NP-MRD: Showing NP-Card for 2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate (NP0310003)

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Record Information

Version

2.0

Created at

2022-09-11 04:58:14 UTC

Updated at

2022-09-11 04:58:14 UTC

NP-MRD ID

NP0310003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate

Description

2-(Octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate 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. 2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate is found in Dirca palustris. Based on a literature review very few articles have been published on 2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112206582D          

 63 62  0  0  0  0            999 V2000
    5.2206    5.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    5.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927    6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    5.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5605    7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7326    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4066    7.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1556    7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2305    8.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8297    7.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5786    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017    7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757    7.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4247    7.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996    8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0988    6.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8478    7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9227    8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0947    8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7687    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1918    7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9407    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0156    8.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7646    9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8395   10.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5885   10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6634   11.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4123   11.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4872   12.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1778    6.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288    6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7548    6.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3539    5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6050    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5301    4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811    3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6354    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.0702    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  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
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 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END


  Mrv1652309112206582D          

 63 62  0  0  0  0            999 V2000
    5.2206    5.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    5.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927    6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    5.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5605    7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7326    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4066    7.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1556    7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2305    8.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8297    7.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5786    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017    7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757    7.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4247    7.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996    8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0988    6.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8478    7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9227    8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0947    8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7687    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1918    7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9407    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0156    8.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7646    9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8395   10.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5885   10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6634   11.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4123   11.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4872   12.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1778    6.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288    6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7548    6.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3539    5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6050    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5301    4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811    3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8823    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7894    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.0702    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
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M  END
> <DATABASE_ID>
NP0310003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3

> <INCHI_KEY>
UDQCIYKUZOQISE-UHFFFAOYSA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.421

> <EXACT_MASS>
880.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.84751778688458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
19.781951391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
274.4793

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       9.745  11.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.143  11.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.402  10.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.800  11.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.058  10.554   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.456  11.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.714  10.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.112  10.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.252  12.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.650  13.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.790  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.188  15.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.446  14.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.844  15.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.103  14.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.501  14.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.759  13.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.157  14.590   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.297  16.123   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      31.415  13.702   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.813  14.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.072  13.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.470  14.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.728  13.218   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      38.126  13.863   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.266  15.397   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      39.384  12.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.782  13.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.922  15.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.320  15.801   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.579  14.913   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.977  15.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.235  14.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.633  15.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.891  14.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      50.289  15.074   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.429  16.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.827  17.253   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.967  18.787   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.365  19.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.505  20.966   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.903  21.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      55.043  23.146   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      33.932  11.926   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      32.534  11.280   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      31.276  12.168   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      32.394   9.747   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.996   9.101   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.856   7.567   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.458   6.922   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.318   5.388   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.920   4.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.780   3.209   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.382   2.563   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.242   1.029   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.844   0.383   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.586   1.271   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.188   0.626   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.930   1.513   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.532   0.868   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.273   1.756   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.875   1.110   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.617   1.998   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   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-(Octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₇H₁₀₀O₆

Average Mass

881.4210 Da

Monoisotopic Mass

880.75199 Da

IUPAC Name

2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate

Traditional Name

2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3

InChI Key

UDQCIYKUZOQISE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dirca palustris	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	19.78	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	274.48 m³·mol⁻¹	ChemAxon
Polarizability	114.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54347957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate (NP0310003)

MOL for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

3D MOL for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

3D SDF for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

3D-SDF for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

PDB for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

3D PDB for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

SMILES for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

INCHI for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

Structure for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)

3D Structure for NP0310003 (2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate)