NP-MRD: Showing NP-Card for 1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate (NP0187578)

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Record Information

Version

2.0

Created at

2022-09-04 03:46:27 UTC

Updated at

2022-09-04 03:46:27 UTC

NP-MRD ID

NP0187578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate

Description

1,3-Bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate 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({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate is found in Lycogala epidendrum. Based on a literature review very few articles have been published on 1,3-bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205462D          

 66 68  0  0  1  0            999 V2000
    0.4717    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8691   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1572   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3006   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4440    0.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.5559   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2703   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2703   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9974    6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4263    6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4263    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.9336    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
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 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  1  0  0  0
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 55 54  1  6  0  0  0
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 57 58  1  1  0  0  0
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 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042205462D          

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M  END
> <DATABASE_ID>
NP0187578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C=C\CCC[C@@H]1O[C@H]1C#CC#CCCC(=O)OCC(COC(=O)CCC#CC#C[C@@H]1O[C@H]1CCC\C=C/C=C\CC)OC(=O)CCC#CC#C[C@@H]1O[C@H]1CCC\C=C/C=C\CC

> <INCHI_IDENTIFIER>
InChI=1S/C57H68O9/c1-4-7-10-13-16-19-28-37-49-52(64-49)40-31-22-25-34-43-55(58)61-46-48(63-57(60)45-36-27-24-33-42-54-51(66-54)39-30-21-18-15-12-9-6-3)47-62-56(59)44-35-26-23-32-41-53-50(65-53)38-29-20-17-14-11-8-5-2/h7-18,48-54H,4-6,19-21,28-30,34-39,43-47H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,18-15-/t49-,50-,51-,52-,53-,54-/m0/s1

> <INCHI_KEY>
DXOVAENMTDGRER-DWIHHQIHSA-N

> <FORMULA>
C57H68O9

> <MOLECULAR_WEIGHT>
897.162

> <EXACT_MASS>
896.48633377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
109.77899830900863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate

> <JCHEM_LOGP>
13.496236417333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.904102476477185

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42698122175752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8182823308834712

> <JCHEM_POLAR_SURFACE_AREA>
116.49000000000001

> <JCHEM_REFRACTIVITY>
269.86499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.881   6.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.881   5.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.214   4.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.214   2.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.881   2.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.881   0.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.214  -0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.548   0.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.882  -0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.215   0.619   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.985   1.953   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.755   0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.089  -0.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.423  -0.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.756  -1.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.090  -2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.757  -2.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.091  -4.771   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.425  -2.461   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.758  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.092  -2.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.426  -3.231   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.759  -2.461   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.093  -3.231   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.093  -4.771   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.427  -2.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.760  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.094  -2.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.428  -1.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.762  -0.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.095  -0.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.429   0.619   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      35.199   1.953   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      35.969   0.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.303  -0.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.636   0.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.970  -0.151   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.304   0.619   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.637  -0.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.637  -1.691   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.971  -2.461   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.305  -1.691   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.305  -0.151   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.092  -0.921   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.758  -0.151   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.425  -0.921   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.758   1.389   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.425   2.159   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.425   3.699   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.425   5.239   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.425   6.779   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.425   8.319   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.425   9.859   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.655  11.193   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.195  11.193   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.528  11.963   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.862  11.193   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.196  11.963   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.529  11.193   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.529   9.653   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.196   8.883   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.196   7.343   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.529   6.573   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.863   7.343   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   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   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   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   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   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   57                                                  
CONECT   56   55   57                                                       
CONECT   57   56   55   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   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

Value	Source
1,3-Bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoic acid	Generator

Chemical Formula

C₅₇H₆₈O₉

Average Mass

897.1620 Da

Monoisotopic Mass

896.48633 Da

IUPAC Name

1,3-bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate

Traditional Name

1,3-bis({7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2S,3S)-3-[(4Z,6Z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate

CAS Registry Number

Not Available

SMILES

CC\C=C/C=C\CCC[C@@H]1O[C@H]1C#CC#CCCC(=O)OCC(COC(=O)CCC#CC#C[C@@H]1O[C@H]1CCC\C=C/C=C\CC)OC(=O)CCC#CC#C[C@@H]1O[C@H]1CCC\C=C/C=C\CC

InChI Identifier

InChI=1S/C57H68O9/c1-4-7-10-13-16-19-28-37-49-52(64-49)40-31-22-25-34-43-55(58)61-46-48(63-57(60)45-36-27-24-33-42-54-51(66-54)39-30-21-18-15-12-9-6-3)47-62-56(59)44-35-26-23-32-41-53-50(65-53)38-29-20-17-14-11-8-5-2/h7-18,48-54H,4-6,19-21,28-30,34-39,43-47H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,18-15-/t49-,50-,51-,52-,53-,54-/m0/s1

InChI Key

DXOVAENMTDGRER-DWIHHQIHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycogala epidendrum	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	13.5	ChemAxon
pKa (Strongest Acidic)	18.43	ChemAxon
pKa (Strongest Basic)	-3.8	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	41	ChemAxon
Refractivity	269.86 m³·mol⁻¹	ChemAxon
Polarizability	109.78 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

78436361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101690770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate (NP0187578)

MOL for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

3D MOL for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

3D SDF for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

3D-SDF for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

PDB for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

3D PDB for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

SMILES for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

INCHI for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

Structure for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)

3D Structure for NP0187578 (1,3-bis({7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoyl}oxy)propan-2-yl 7-[(2s,3s)-3-[(4z,6z)-nona-4,6-dien-1-yl]oxiran-2-yl]hepta-4,6-diynoate)