NP-MRD: Showing NP-Card for seco-dihydropyrenophorin (NP0037820)

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Record Information

Version

2.0

Created at

2021-06-20 20:39:22 UTC

Updated at

2021-06-30 00:10:15 UTC

NP-MRD ID

NP0037820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

seco-dihydropyrenophorin

Provided By

JEOL Database JEOL Logo

Description

(7R)-4-Oxo-7-[[(4S,7R)-4,7-dihydroxy-2-octenoyl]oxy]-2-octenoic acid belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. seco-dihydropyrenophorin is found in Phoma sp. seco-dihydropyrenophorin was first documented in 2008 (Zhang, W., et al.). Based on a literature review very few articles have been published on (7R)-4-Oxo-7-[[(4S,7R)-4,7-dihydroxy-2-octenoyl]oxy]-2-octenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122393D          

 47 46  0  0  0  0            999 V2000
   -0.2782   -1.1399   -6.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.1283   -5.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2648    0.4756   -4.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2687   -0.6419   -3.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2756   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1204   -0.0004    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.1387    3.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7532    2.1580    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.2927    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.2672    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122393D          

 47 46  0  0  0  0            999 V2000
   -0.2782   -1.1399   -6.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.1283   -5.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 36  1  0  0  0  0
 13 37  1  6  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  7 34  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C(=O)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-13,17-18H,3-6H2,1-2H3,(H,20,21)/b9-7+,10-8+/t11-,12-,13+/m1/s1

> <INCHI_KEY>
AXYAHQCQNILYCS-CEBWGLJESA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.895264779756765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,7R)-7-{[(2E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy}-4-oxooct-2-enoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.3138901926666668

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.769150468704158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.475315579798873

> <JCHEM_PKA_STRONGEST_BASIC>
-2.51046995134317

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
84.87219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,7R)-7-{[(2E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy}-4-oxooct-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.2782   -1.1399   -6.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.1283   -5.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3777   -2.2774   -4.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.1358   -4.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.4756   -4.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6419   -3.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2756   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.0997   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -0.2232   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.4046    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.7323   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.5627    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    1.1365    2.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204   -0.0004    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.1387    3.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.6323    3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1580    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.2927    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.2672    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    1.7869    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.9874   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.4527   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3165   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -1.1917   -6.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.0286   -7.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.2533   -7.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2041   -6.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -3.0582   -5.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.0417   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.9947   -5.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.8141   -4.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    1.3464   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.4037   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -1.8519   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.4491   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -0.7663   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.6892    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.6251    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -0.6608    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.3819    3.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.0403    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    2.4451    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.0095    4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.5415    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.2227    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    2.8435    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -0.6915   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 17 16  1  0
 20 21  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 17 18  2  0
  2  4  1  0
 20 19  2  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
 19 17  1  0
 13 14  1  0
 21 22  2  0
  2  1  1  0
 21 23  1  0
  6  7  1  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
 20 46  1  0
 19 45  1  0
 23 47  1  0
 16 43  1  0
 16 44  1  0
  2 27  1  6
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 35  1  0
  9 36  1  0
 13 37  1  6
 15 41  1  0
 15 42  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 34  1  0
  3 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.278  -1.140  -6.689  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.448  -1.128  -5.715  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.378  -2.277  -4.868  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.514   0.136  -4.853  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.265   0.476  -4.022  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.269  -0.642  -3.114  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.818  -1.276  -2.435  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.272  -0.100  -2.130  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.225  -0.223  -0.794  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.247   0.405   0.067  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.364   0.732  -0.293  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.704   0.563   1.302  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.550   1.137   2.314  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.120  -0.000   3.156  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.740   2.139   3.156  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.386   1.632   3.664  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.753   2.158   2.811  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.201   3.293   2.961  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.264   1.267   1.741  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.932   1.787   0.702  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.274   0.987  -0.482  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.684   1.453  -1.529  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.007  -0.317  -0.315  0.00  0.00           O+0
HETATM   24  H   UNK     0       0.682  -1.192  -6.167  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.328  -2.029  -7.327  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.286  -0.253  -7.330  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.384  -1.204  -6.280  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.444  -3.058  -5.450  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.364   0.042  -4.165  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.732   0.995  -5.500  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.539   0.814  -4.689  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.527   1.346  -3.406  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.782  -1.404  -3.712  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.210  -1.852  -3.134  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.103   0.449  -2.572  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.435  -0.766  -0.294  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.385   1.689   1.866  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.328  -0.625   3.581  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.735  -0.661   2.535  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.743   0.382   3.971  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.584   3.040   2.549  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.352   2.445   4.014  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.210   2.010   4.680  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.339   0.542   3.735  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.983   0.223   1.793  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.167   2.844   0.633  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.926  -0.692  -1.230  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28                                                       
CONECT    4    2    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    8    7    5   33                                             
CONECT    7    6   34                                                       
CONECT    8    6    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   15   14   37                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   16   41   42                                             
CONECT   16   17   15   43   44                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17   45                                                  
CONECT   20   21   19   46                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

RDKit          3D

47 46  0  0  0  0  0  0  0  0999 V2000
   -0.2782   -1.1399   -6.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.1283   -5.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3777   -2.2774   -4.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.1358   -4.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.4756   -4.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6419   -3.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2756   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.0997   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -0.2232   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.4046    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.7323   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.5627    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    1.1365    2.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204   -0.0004    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.1387    3.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.6323    3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1580    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.2927    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.2672    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    1.7869    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.9874   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.4527   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3165   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -1.1917   -6.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.0286   -7.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.2533   -7.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2041   -6.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -3.0582   -5.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.0417   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.9947   -5.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.8141   -4.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    1.3464   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.4037   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -1.8519   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.4491   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -0.7663   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.6892    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.6251    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -0.6608    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.3819    3.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.0403    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    2.4451    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.0095    4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.5415    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.2227    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    2.8435    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -0.6915   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 17 16  1  0
 20 21  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 17 18  2  0
  2  4  1  0
 20 19  2  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
 19 17  1  0
 13 14  1  0
 21 22  2  0
  2  1  1  0
 21 23  1  0
  6  7  1  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
 20 46  1  0
 19 45  1  0
 23 47  1  0
 16 43  1  0
 16 44  1  0
  2 27  1  6
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  8 35  1  0
  9 36  1  0
 13 37  1  6
 15 41  1  0
 15 42  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 34  1  0
  3 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(7R)-4-oxo-7-[[(4S,7R)-4,7-Dihydroxy-2-octenoyl]oxy]-2-octenoate	Generator

Chemical Formula

C₁₆H₂₄O₇

Average Mass

328.3610 Da

Monoisotopic Mass

328.15220 Da

IUPAC Name

(2E,7R)-7-{[(2E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy}-4-oxooct-2-enoic acid

Traditional Name

(2E,7R)-7-{[(2E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy}-4-oxooct-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C(=O)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H24O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-13,17-18H,3-6H2,1-2H3,(H,20,21)/b9-7+,10-8+/t11-,12-,13+/m1/s1

InChI Key

AXYAHQCQNILYCS-CEBWGLJESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Phoma sp.	JEOL database	Zhang, W., et al. Eur. J. Org. Chem. 2008, 4320

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Fatty acid ester
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.96	ALOGPS
logP	1.31	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	84.87 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

25067846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, W., et al. (2008). Zhang, W., et al. Eur. J. Org. Chem. 2008, 4320. Eur. J. Org. Chem..

Showing NP-Card for seco-dihydropyrenophorin (NP0037820)

MOL for NP0037820 (seco-dihydropyrenophorin)

3D MOL for NP0037820 (seco-dihydropyrenophorin)

3D SDF for NP0037820 (seco-dihydropyrenophorin)

3D-SDF for NP0037820 (seco-dihydropyrenophorin)

PDB for NP0037820 (seco-dihydropyrenophorin)

3D PDB for NP0037820 (seco-dihydropyrenophorin)

SMILES for NP0037820 (seco-dihydropyrenophorin)

INCHI for NP0037820 (seco-dihydropyrenophorin)

Structure for NP0037820 (seco-dihydropyrenophorin)

3D Structure for NP0037820 (seco-dihydropyrenophorin)