NP-MRD: Showing NP-Card for 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate (NP0326401)

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Record Information

Version

2.0

Created at

2022-09-12 07:55:02 UTC

Updated at

2022-09-12 07:55:02 UTC

NP-MRD ID

NP0326401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate

Description

2,3-Dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]Undecan-7-yl hexa-2,4-dienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate is found in Didymella pinodes. Based on a literature review very few articles have been published on 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]Undecan-7-yl hexa-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209552D          

 25 26  0  0  0  0            999 V2000
    1.4519   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    8.0896    1.1563    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    0.3223    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.2007    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    0.8698   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.7986   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.0644    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.6270    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.1310   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.5103    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1589   -1.2355   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -2.6829   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -3.1868   -1.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1234   -2.7862   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.1844   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7679   -1.6629   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6556   -2.5760   -0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.4832    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5041   -1.0601    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.5049   -0.1419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2471    1.8863    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    2.0075    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    3.3873    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    0.4527    0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6094    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.6635    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015    2.2091    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9789    0.7640   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    1.2047    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -0.1870    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.4028    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    1.4734   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    1.3817   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.1016    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.5637   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -1.2943   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -3.2602   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -2.9216   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -4.2176   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.3085   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -1.2421   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -3.4160   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -0.0293    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.7232    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.5921   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    2.6055   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    2.0934   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    1.2262    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.8903    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    4.1395    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    3.5592    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.4697    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 17 19  1  0
 14 12  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 21 47  1  0
 21 48  1  0
 20 45  1  0
 20 46  1  0
 19 44  1  6
  9 33  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  6
 14 39  1  1
 15 40  1  6
 16 41  1  0
 17 42  1  1
 18 43  1  0
  5 32  1  0
  4 31  1  0
  3 30  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309122209552D          

 25 26  0  0  0  0            999 V2000
    1.4519   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0326401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(=O)C(CCC2OC2C(O)C1O)OC(=O)C=CC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O7/c1-3-5-6-8-14(19)23-13-10-9-12-17(24-12)16(21)15(20)11(7-4-2)25-18(13)22/h3,5-6,8,11-13,15-17,20-21H,4,7,9-10H2,1-2H3

> <INCHI_KEY>
SHDFNLHXMKWTEL-UHFFFAOYSA-N

> <FORMULA>
C18H26O7

> <MOLECULAR_WEIGHT>
354.399

> <EXACT_MASS>
354.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6629503672238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate

> <JCHEM_LOGP>
2.0916863576666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.213907006021198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78728832181994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6222132779261385

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
90.07629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.710  -6.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.833  -5.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.491  -3.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.614  -2.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.272  -1.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.806  -0.981   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.683  -2.247   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.464   0.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.587   1.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929   0.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   0.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.518   1.424   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.359   2.690   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.175   2.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.710   2.943   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.833   4.209   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.368   4.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.491   5.601   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.903   4.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.561   5.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.683   7.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.341   8.513   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.780   3.196   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.122   1.804   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.999   0.538   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23    9   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoic acid	Generator

Chemical Formula

C₁₈H₂₆O₇

Average Mass

354.3990 Da

Monoisotopic Mass

354.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC1OC(=O)C(CCC2OC2C(O)C1O)OC(=O)C=CC=CC

InChI Identifier

InChI=1S/C18H26O7/c1-3-5-6-8-14(19)23-13-10-9-12-17(24-12)16(21)15(20)11(7-4-2)25-18(13)22/h3,5-6,8,11-13,15-17,20-21H,4,7,9-10H2,1-2H3

InChI Key

SHDFNLHXMKWTEL-UHFFFAOYSA-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
Didymella pinodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
1,2-diol
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75052010

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate (NP0326401)

MOL for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

3D MOL for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

3D SDF for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

3D-SDF for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

PDB for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

3D PDB for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

SMILES for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

INCHI for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

Structure for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)

3D Structure for NP0326401 (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl hexa-2,4-dienoate)