NP-MRD: Showing NP-Card for 1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate (NP0207583)

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Record Information

Version

2.0

Created at

2022-09-05 04:15:12 UTC

Updated at

2022-09-05 04:15:13 UTC

NP-MRD ID

NP0207583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate

Description

Trivernolin 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. 1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate is found in Centrapalus pauciflorus. 1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate was first documented in 1995 (PMID: 7619855). Based on a literature review very few articles have been published on Trivernolin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052206152D          

 66 68  0  0  1  0            999 V2000
    2.3758   10.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   11.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   10.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   11.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   10.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   11.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2419   12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   11.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4665   11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   10.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904    9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   10.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   10.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365   10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   10.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336   10.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9826   10.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    9.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566   10.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056   10.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797   11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286   10.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5027   11.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6747   10.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3488   11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0978   11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5957   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9216    9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9965    9.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7455    8.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4196    9.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7655    9.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2412    9.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9901    8.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0650    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8140    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8889    6.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6379    6.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048   11.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6789   12.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4278   12.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6040   13.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2780   13.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2031   14.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8772   14.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4764   16.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0756   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0228   13.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7718   13.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8467   12.2058    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 65 66  1  0  0  0  0
M  END


  Mrv1652309052206152D          

 66 68  0  0  1  0            999 V2000
    2.3758   10.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   11.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   10.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   11.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   10.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   11.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2419   12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   11.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4665   11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   10.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904    9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   10.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   10.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365   10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   10.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336   10.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9826   10.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    9.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566   10.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056   10.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797   11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286   10.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5027   11.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6747   10.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3488   11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0978   11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7718   11.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5208   11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5957   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9216    9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9965    9.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7455    8.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4196    9.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7655    9.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2412    9.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9901    8.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0650    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8140    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8889    6.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6379    6.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1989   14.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C[C@@H]1O[C@@H]1CCCCC)OC(=O)CCCCCCC\C=C/C[C@@H]1O[C@@H]1CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H98O9/c1-4-7-28-37-49-52(64-49)40-31-22-16-10-13-19-25-34-43-55(58)61-46-48(63-57(60)45-36-27-21-15-12-18-24-33-42-54-51(66-54)39-30-9-6-3)47-62-56(59)44-35-26-20-14-11-17-23-32-41-53-50(65-53)38-29-8-5-2/h22-24,31-33,48-54H,4-21,25-30,34-47H2,1-3H3/b31-22-,32-23-,33-24-/t49-,50-,51-,52+,53+,54+/m1/s1

> <INCHI_KEY>
VUVSVEQLMRNDMO-GNXDZCFSSA-N

> <FORMULA>
C57H98O9

> <MOLECULAR_WEIGHT>
927.402

> <EXACT_MASS>
926.721084736

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
116.86567605609567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis({[(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

> <JCHEM_LOGP>
16.606039019333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.72707456064319

> <JCHEM_POLAR_SURFACE_AREA>
116.49000000000001

> <JCHEM_REFRACTIVITY>
270.80879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis({[(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.435  19.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.693  20.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.091  20.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.349  20.997   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748  20.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.006  21.239   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.652  22.637   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.539  21.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.938  20.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.077  19.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.475  18.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.734  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.132  18.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.390  19.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.788  19.038   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.046  19.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.444  19.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.703  20.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.101  19.522   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.241  17.989   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      27.359  20.410   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.757  19.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.015  20.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.413  20.007   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      32.672  20.894   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      34.070  20.249   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      34.210  18.715   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      35.328  21.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.726  20.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.984  21.379   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.383  20.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.641  21.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.039  20.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.179  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.920  18.554   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.060  17.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.458  16.374   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.717  17.262   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      44.362  18.660   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      45.250  17.402   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.648  16.756   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.788  15.223   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.186  14.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.326  13.043   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.724  12.397   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.876  22.186   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      31.134  23.074   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      32.532  22.428   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      30.994  24.607   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.252  25.495   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.113  27.029   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.371  27.917   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.231  29.451   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.489  30.338   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.349  31.872   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.608  32.760   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.006  32.114   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.146  30.581   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.544  29.935   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      40.077  30.075   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      39.432  28.677   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.571  27.143   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      40.969  26.497   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.109  24.964   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      42.507  24.318   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.647  22.784   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    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
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   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39   38   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   23   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   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   61                                                  
CONECT   60   59   61                                                       
CONECT   61   60   59   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₈O₉

Average Mass

927.4020 Da

Monoisotopic Mass

926.72108 Da

IUPAC Name

1,3-bis({[(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

Traditional Name

1,3-bis({[(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C[C@@H]1O[C@@H]1CCCCC)OC(=O)CCCCCCC\C=C/C[C@@H]1O[C@@H]1CCCCC

InChI Identifier

InChI=1S/C57H98O9/c1-4-7-28-37-49-52(64-49)40-31-22-16-10-13-19-25-34-43-55(58)61-46-48(63-57(60)45-36-27-21-15-12-18-24-33-42-54-51(66-54)39-30-9-6-3)47-62-56(59)44-35-26-20-14-11-17-23-32-41-53-50(65-53)38-29-8-5-2/h22-24,31-33,48-54H,4-21,25-30,34-47H2,1-3H3/b31-22-,32-23-,33-24-/t49-,50-,51-,52+,53+,54+/m1/s1

InChI Key

VUVSVEQLMRNDMO-GNXDZCFSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centrapalus pauciflorus	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
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	16.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.49 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	270.81 m³·mol⁻¹	ChemAxon
Polarizability	116.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

62998922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101623850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ncube I, Gitlesen T, Adlercreutz P, Read JS, Mattiasson B: Fatty acid selectivity of a lipase purified from Vernonia galamensis seed. Biochim Biophys Acta. 1995 Jul 13;1257(2):149-56. doi: 10.1016/0005-2760(95)00067-m. [PubMed:7619855 ]
LOTUS database [Link]

Showing NP-Card for 1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate (NP0207583)

MOL for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

3D MOL for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

3D SDF for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

3D-SDF for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

PDB for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

3D PDB for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

SMILES for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

INCHI for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

Structure for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)

3D Structure for NP0207583 (1,3-bis({[(9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy})propan-2-yl (9z)-11-[(2s,3r)-3-pentyloxiran-2-yl]undec-9-enoate)