NP-MRD: Showing NP-Card for 3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid (NP0353117)

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Record Information

Version

2.0

Created at

2026-02-17 19:50:45 UTC

Updated at

2026-02-17 20:28:49 UTC

NP-MRD ID

NP0353117

Natural Product DOI

https://doi.org/10.57994/7465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid

Description

3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid was first documented in 2019 (PMID: 31599155).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182317032D          

 44 48  0  0  1  0            999 V2000
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   10.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1100    3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 36 27  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 17 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END


  Mrv2104 03182317032D          

 44 48  0  0  1  0            999 V2000
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   10.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1100    3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 36 27  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 17 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C)(C)C[C@@]1([H])[C@]1(C)CC[C@@]3([H])[C@@](C)(CC[C@]4([H])[C@]3(C)CC[C@@H](OC(=O)CCCCC)[C@@]4(C)C(O)=O)C1=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O5/c1-8-9-10-11-29(37)40-28-15-19-33(5)25-13-17-32(4)23-21-31(2,3)16-12-22(23)24(36)20-27(32)34(25,6)18-14-26(33)35(28,7)30(38)39/h20,22-23,25-26,28H,8-19,21H2,1-7H3,(H,38,39)/t22-,23+,25+,26+,28+,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
DCBLWFBCEHZTBG-GNIJUBIOSA-N

> <FORMULA>
C35H54O5

> <MOLECULAR_WEIGHT>
554.812

> <EXACT_MASS>
554.397124839

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  H   UNK     0       1.334  14.630   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.528  19.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.518  17.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.667  16.940   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.205   6.876   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.518   5.624   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.021   5.678   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.241   4.264   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   43                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   23                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   36                                             
CONECT   22   21                                                            
CONECT   23   21   15   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   27   21   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   17   11   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₅

Average Mass

554.8120 Da

Monoisotopic Mass

554.39712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(C)(C)C[C@@]1([H])[C@]1(C)CC[C@@]3([H])[C@@](C)(CC[C@]4([H])[C@]3(C)CC[C@@H](OC(=O)CCCCC)[C@@]4(C)C(O)=O)C1=CC2=O

InChI Identifier

InChI=1S/C35H54O5/c1-8-9-10-11-29(37)40-28-15-19-33(5)25-13-17-32(4)23-21-31(2,3)16-12-22(23)24(36)20-27(32)34(25,6)18-14-26(33)35(28,7)30(38)39/h20,22-23,25-26,28H,8-19,21H2,1-7H3,(H,38,39)/t22-,23+,25+,26+,28+,32-,33+,34+,35-/m0/s1

InChI Key

DCBLWFBCEHZTBG-GNIJUBIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Stillingia loranthacea		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for 3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid (NP0353117)

MOL for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

3D MOL for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

3D SDF for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

3D-SDF for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

PDB for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

3D PDB for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

SMILES for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

INCHI for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

Structure for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)

3D Structure for NP0353117 (3α-Hexanoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)