NP-MRD: Showing NP-Card for 1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate (NP0315647)

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Record Information

Version

2.0

Created at

2022-09-11 14:22:55 UTC

Updated at

2022-09-11 14:22:55 UTC

NP-MRD ID

NP0315647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate

Description

1,2,3-(8R,9r-epoxy-17e-octadecen-4,6-diynoyl)-sn-glycerol belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Thus, 1,2,3-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-sn-glycerol is considered to be a triradylglycerol. 1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-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 1,2,3-(8r,9r-epoxy-17e-octadecen-4,6-diynoyl)-sn-glycerol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216222D          

 65 67  0  0  1  0            999 V2000
    3.6020   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   14.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    9.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   11.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   12.2565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1539   12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   13.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   14.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   15.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   15.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3270    0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3270   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 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
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END

     RDKit          3D

137139  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112216222D          

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315647

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2/t47-,48-,49-,50-,51-,52-/m1/s1

> <INCHI_KEY>
VHYKRGDESGKCLR-JHQOLPODSA-N

> <FORMULA>
C56H72O9

> <MOLECULAR_WEIGHT>
889.183

> <EXACT_MASS>
888.517633898

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
108.93701093994477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate

> <JCHEM_LOGP>
15.021913398666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.904466531405465

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.427345276685802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8183275326891386

> <JCHEM_POLAR_SURFACE_AREA>
116.49000000000001

> <JCHEM_REFRACTIVITY>
258.3651

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate

> <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       6.724  27.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  26.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  24.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  23.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724  22.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  20.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  19.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264  19.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034  18.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.264  16.980   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.930  16.210   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.264  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.574  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.654  11.439   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.964  10.106   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.734  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.274  11.439   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.044  12.773   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.274  14.107   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.044  15.440   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.734  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.964  15.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.734  16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.504  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.274  19.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.044  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.814  22.109   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.814  23.649   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.147  22.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.687  22.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.457  21.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.997  21.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.767  22.879   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.997  24.213   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.767  25.546   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.997  26.880   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.767  28.214   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.997  29.547   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.044  10.106   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.584  10.106   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.354  11.439   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.354   8.772   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.894   8.772   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.434   6.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.744   2.104   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      28.077   1.334   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.744   0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.974  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.744  -2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.974  -3.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.744  -4.771   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.974  -6.105   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.744  -7.438   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.974  -8.772   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.744 -10.106   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.974 -11.439   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   45                                                  
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   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34   33   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   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   56                                                  
CONECT   55   54   56                                                       
CONECT   56   55   54   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₇₂O₉

Average Mass

889.1830 Da

Monoisotopic Mass

888.51763 Da

IUPAC Name

1,2-bis({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate

Traditional Name

1,2-bis({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2/t47-,48-,49-,50-,51-,52-/m1/s1

InChI Key

VHYKRGDESGKCLR-JHQOLPODSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Acylal
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	15.02	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	46	ChemAxon
Refractivity	258.37 m³·mol⁻¹	ChemAxon
Polarizability	108.94 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

113374784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137323892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate (NP0315647)

MOL for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

3D MOL for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

3D SDF for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

3D-SDF for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

PDB for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

3D PDB for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

SMILES for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

INCHI for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

Structure for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)

3D Structure for NP0315647 (1,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl 7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoate)