NP-MRD: Showing NP-Card for 2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate (NP0158002)

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Record Information

Version

2.0

Created at

2022-09-02 15:30:53 UTC

Updated at

2022-09-02 15:30:53 UTC

NP-MRD ID

NP0158002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

1,2-(8R,9r-epoxy-17e-octadecen-4,6-diynoyl)-3-(hexadecanoyl)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-(hexadecanoyl)sn-glycerol is considered to be a triradylglycerol. 2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate 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-(hexadecanoyl)sn-glycerol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309022217302D          

 62 63  0  0  1  0            999 V2000
   20.7281   18.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5076   18.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6635   17.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4431   16.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5990   16.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3785   15.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5344   15.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3140   14.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4699   13.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2495   13.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0596   13.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7895   13.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9455   12.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1014   11.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2573   10.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4132    9.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5691    9.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3486    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5046    7.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8809    7.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2841    7.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4400    6.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8164    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368    6.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4132    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5691    5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6336    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0100    5.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2304    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6068    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8272    5.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2036    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4241    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8004    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0209    5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3972    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6177    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9940    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5908    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2196    6.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3755    5.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7518    5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1550    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0905    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8700    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6496    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4291    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2087    3.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.0188    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7488    2.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.9047    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2811    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4370    0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8133    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9692   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3456   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5015   -2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8779   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0338   -3.4856    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  1  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  6  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  3  0  0  0  0
 48 49  1  0  0  0  0
 49 50  3  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END

     RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309022217302D          

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M  END
> <DATABASE_ID>
NP0158002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C54H80O8/c1-4-7-10-13-16-17-18-19-20-21-24-27-36-43-51(55)58-46-54(61-52(56)44-37-30-28-34-41-49-47(59-49)39-32-25-22-14-11-8-5-2)62-53(57)45-38-31-29-35-42-50-48(60-50)40-33-26-23-15-12-9-6-3/h5-6,47-50,54H,2-4,7-27,32-33,36-40,43-46H2,1H3/t47-,48-,49-,50-/m1/s1

> <INCHI_KEY>
RHMBJXSRZFZMLJ-SGGCHTPCSA-N

> <FORMULA>
C54H80O8

> <MOLECULAR_WEIGHT>
857.226

> <EXACT_MASS>
856.585319536

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
108.96577472236307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
16.411361827333337

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.205496526406996

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.603436535079037

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993860118444862

> <JCHEM_POLAR_SURFACE_AREA>
103.96000000000001

> <JCHEM_REFRACTIVITY>
251.0293

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      38.692  34.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.148  33.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.439  32.116   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.894  31.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.185  30.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.640  29.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.931  28.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.386  27.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.677  26.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.132  25.563   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      48.645  25.854   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      48.140  24.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.432  22.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.723  21.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.014  19.862   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.305  18.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.596  16.837   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.051  16.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.342  14.821   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      50.178  13.813   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      52.797  14.317   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      53.088  12.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.924  11.797   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      50.469  12.301   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      49.305  11.292   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      49.596   9.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      47.849  11.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.685  10.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.230  11.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.066  10.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.611  10.788   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.447   9.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.992  10.284   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.827   9.276   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.372   9.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.208   8.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.753   9.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.589   8.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.134   8.772   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.970   7.764   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.514   8.268   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      54.543  12.301   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      54.834  10.788   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      53.670   9.780   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      56.289  10.284   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      56.580   8.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      58.036   8.268   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      59.491   7.764   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      60.946   7.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.401   6.756   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      63.856   6.252   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      65.368   6.543   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      64.864   5.088   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      65.155   3.575   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      63.991   2.567   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      64.282   1.055   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      63.118   0.047   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      63.409  -1.466   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      62.245  -2.474   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      62.536  -3.986   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      61.372  -4.994   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      61.663  -6.506   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   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   22   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   53                                                       
CONECT   53   52   51   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₀O₈

Average Mass

857.2260 Da

Monoisotopic Mass

856.58532 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=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/C54H80O8/c1-4-7-10-13-16-17-18-19-20-21-24-27-36-43-51(55)58-46-54(61-52(56)44-37-30-28-34-41-49-47(59-49)39-32-25-22-14-11-8-5-2)62-53(57)45-38-31-29-35-42-50-48(60-50)40-33-26-23-15-12-9-6-3/h5-6,47-50,54H,2-4,7-27,32-33,36-40,43-46H2,1H3/t47-,48-,49-,50-/m1/s1

InChI Key

RHMBJXSRZFZMLJ-SGGCHTPCSA-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	9.02	ALOGPS
logS	-6.4	ALOGPS

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

113374785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137323893

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate (NP0158002)

MOL for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

3D MOL for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

3D SDF for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

3D-SDF for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

PDB for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

3D PDB for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

SMILES for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

INCHI for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

Structure for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)

3D Structure for NP0158002 (2,2-bis({7-[(2r,3r)-3-(non-8-en-1-yl)oxiran-2-yl]hepta-4,6-diynoyl}oxy)ethyl hexadecanoate)