NP-MRD: Showing NP-Card for 1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 (NP0187792)

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Record Information

Version

2.0

Created at

2022-09-04 04:01:13 UTC

Updated at

2022-09-04 04:01:13 UTC

NP-MRD ID

NP0187792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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-(8R,9r-epoxy-17e-octadecen-4,6-diynoyl)-3-(8r,9r-epoxy-heptadec-4,6,16-triynoyl)-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-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-3-(8R,9R-epoxy-heptadec-4,6,16-triynoyl)-sn-glycerol is considered to be a triradylglycerol. 1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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-(8r,9r-epoxy-17e-octadecen-4,6-diynoyl)-3-(8r,9r-epoxy-heptadec-4,6,16-triynoyl)-sn-glycerol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206012D          

 64 66  0  0  1  0            999 V2000
    0.3020    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    9.8112    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
    7.3145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5520    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.0895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145   -0.4125    0.0000 C   0  0  0  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
   13.9145   -3.2704    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  3  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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
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 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  6  0  0  0
 35 36  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  2  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
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    2.3840   -4.3848   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0234   -3.5721   -3.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -4.9972   -4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -5.1595   -5.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -4.4647   -6.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3161   -5.2850   -7.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5223   -3.6400   -7.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -2.7135   -7.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042206012D          

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 63 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0187792

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H68O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)63-55(45-59-52(56)42-33-24-21-30-39-49-46(60-49)36-27-18-15-12-9-6-3)64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2/h3-5,46-51,55H,1-2,7-20,27-29,33-38,42-45H2/t46-,47-,48-,49-,50-,51-/m1/s1

> <INCHI_KEY>
JYSJUGHVNRTIAI-MFGMJHDASA-N

> <FORMULA>
C55H68O9

> <MOLECULAR_WEIGHT>
873.14

> <EXACT_MASS>
872.48633377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
106.13303500141993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2R,3R)-3-(oct-7-yn-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>
14.074177956333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.90446653125405

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42734527653439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8183275326891857

> <JCHEM_POLAR_SURFACE_AREA>
116.49000000000001

> <JCHEM_REFRACTIVITY>
252.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2R,3R)-3-(oct-7-yn-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                                 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       0.564  16.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  16.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644  16.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  18.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  18.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  19.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264  19.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034  18.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264  16.980   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.930  16.210   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.264  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.574  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  11.439   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.964  10.106   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.734  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.274  11.439   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.044  12.773   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.274  14.107   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.044  15.440   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.734  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.964  15.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.734  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.504  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.274  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.044  20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.814  22.109   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.814  23.649   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.147  22.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.687  22.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.457  21.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.997  21.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.767  22.879   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.997  24.213   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.767  25.546   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.997  26.880   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.767  28.214   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.997  29.547   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.044  10.106   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.584  10.106   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.354  11.439   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.354   8.772   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.894   8.772   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.434   6.105   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.744   2.104   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      28.077   1.334   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      26.744   0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.974  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.744  -2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.974  -3.437   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.744  -4.771   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.974  -6.105   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.744  -7.438   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.974  -8.772   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.744 -10.106   0.000  0.00  0.00           C+0
HETATM   64  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   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   32   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   55                                                  
CONECT   54   53   55                                                       
CONECT   55   54   53   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   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₆₈O₉

Average Mass

873.1400 Da

Monoisotopic Mass

872.48633 Da

IUPAC Name

1-({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2R,3R)-3-(oct-7-yn-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-({7-[(2R,3R)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2R,3R)-3-(oct-7-yn-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)OC(COC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCC#C)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCCC=C

InChI Identifier

InChI=1S/C55H68O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)63-55(45-59-52(56)42-33-24-21-30-39-49-46(60-49)36-27-18-15-12-9-6-3)64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2/h3-5,46-51,55H,1-2,7-20,27-29,33-38,42-45H2/t46-,47-,48-,49-,50-,51-/m1/s1

InChI Key

JYSJUGHVNRTIAI-MFGMJHDASA-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
Acetylide
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	14.07	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	44	ChemAxon
Refractivity	252.18 m³·mol⁻¹	ChemAxon
Polarizability	106.13 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

113374786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137323894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 (NP0187792)

MOL for NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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 NP0187792 (1-({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)-2-({7-[(2r,3r)-3-(oct-7-yn-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)