NP-MRD: Showing NP-Card for 13-propanoylonchidiol (NP0042936)

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Record Information

Version

2.0

Created at

2021-06-21 00:28:28 UTC

Updated at

2021-06-30 00:18:20 UTC

NP-MRD ID

NP0042936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-propanoylonchidiol

Provided By

JEOL Database JEOL Logo

Description

(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 13-propanoylonchidiol is found in Onchidium sp. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102283D          

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  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(O[C@@]([H])([C@]([H])(C2=C(C(=O)C(=C(O2)[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O9/c1-13-25(36)16(4)30-18(6)29(39)19(7)31(43-30)21(9)32-22(10)34(42-27(37)15-3)24(12)35(40,44-32)23(11)33-20(8)28(38)17(5)26(14-2)41-33/h16,21-24,32,34,40H,13-15H2,1-12H3/t16-,21-,22+,23-,24-,32-,34-,35+/m0/s1

> <INCHI_KEY>
UJZUDLBEBDDWIU-GPCQYSETSA-N

> <FORMULA>
C35H50O9

> <MOLECULAR_WEIGHT>
614.776

> <EXACT_MASS>
614.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28312787461574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
6.731721729666668

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946889593020384

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444120706631981

> <JCHEM_PKA_STRONGEST_BASIC>
-4.275663776470374

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
170.75820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -4.5305   -2.2425    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.5353    4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.0383    3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    0.6827    4.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    0.3862    2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.8042    2.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7792    2.0424    0.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0376    1.2550    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.7489    0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3037    0.3475    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.1800   -1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1743    3.6716   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.8365   -2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.8060   -2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    2.7155   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    3.9259   -3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    5.0173   -4.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.6495   -4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.4589   -5.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.5478   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.4751   -4.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6008   -0.3940   -3.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.4696    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.1019    1.8820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3643    2.7668    2.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8768    2.4575    3.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4737    0.9775    0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9183    1.3777    3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4853    4.5085    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 56  1  6
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 23 68  1  0
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 23 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.531  -2.243   3.267  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.458  -1.535   4.072  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.598  -0.038   3.983  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.883   0.683   4.929  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.341   0.386   2.719  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.445   1.804   2.466  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.779   2.042   0.974  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.038   1.255   0.582  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.554   1.749   0.054  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.304   0.348   0.093  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.819   2.180  -1.438  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.174   3.672  -1.580  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.665   1.837  -2.388  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.674   2.806  -2.412  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.382   2.716  -3.300  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278   3.926  -3.250  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.800   5.017  -4.196  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.577   1.650  -4.095  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.686   1.459  -5.084  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.418   0.548  -4.030  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.265  -0.475  -4.694  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.610   0.731  -3.157  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.601  -0.394  -3.203  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.420   2.470   0.552  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.017   2.102   1.882  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.364   2.767   2.172  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.877   2.458   3.582  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.432   2.346   1.164  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.474   0.978   0.965  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.314   0.417   0.016  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.166  -1.092  -0.080  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.022  -1.763   1.288  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.945  -1.433  -0.939  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.079  -0.744  -0.932  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.994  -2.711  -1.757  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.995  -2.633  -2.892  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.164   1.157  -0.720  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.091   0.678  -1.794  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.198   2.626  -0.475  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.978   3.346  -1.095  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.259   3.196   0.526  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.355   4.678   0.731  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.132   2.501   2.874  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.343   4.019   2.964  0.00  0.00           C+0
HETATM   45  H   UNK     0      -4.451  -3.326   3.394  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.437  -2.019   2.199  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.530  -1.930   3.586  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.455  -1.818   3.733  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.535  -1.823   5.126  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.279   2.200   3.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.022   3.109   0.897  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.856   0.176   0.549  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.844   1.436   1.302  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.411   1.565  -0.398  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.468   0.190  -0.399  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.698   1.635  -1.796  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.236   3.962  -2.636  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.152   3.890  -1.139  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.433   4.316  -1.096  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.288   4.324  -2.230  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.317   3.666  -3.477  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.452   5.893  -4.121  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.812   4.675  -5.236  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.220   5.335  -3.953  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.327   0.625  -4.779  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.279   1.237  -6.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.320   2.341  -5.195  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.095  -0.422  -4.179  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.100  -1.355  -3.042  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.378  -0.322  -2.439  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.878   1.014   1.927  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.220   3.848   2.086  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.236   2.905   4.348  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.918   1.378   3.765  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.884   2.863   3.735  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.055  -1.520  -0.549  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.024  -2.853   1.184  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.849  -1.487   1.951  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.081  -1.490   1.779  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.216  -3.553  -1.094  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.007  -2.882  -2.170  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.863  -3.480  -3.573  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.022  -2.667  -2.518  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.879  -1.708  -3.464  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.922  -0.362  -2.079  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.962   1.272  -2.706  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.131   0.772  -1.466  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.402   4.998   0.771  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.864   5.210  -0.089  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.907   5.009   1.671  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.851   2.145   3.872  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.219   4.253   3.579  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.488   4.477   1.981  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.485   4.508   3.436  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5   43    7   50                                             
CONECT    7    9    8    6   51                                             
CONECT    8    7   52   53   54                                             
CONECT    9   24   11    7   10                                             
CONECT   10    9   55                                                       
CONECT   11    9   13   12   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   22   14                                                  
CONECT   14   13   15                                                       
CONECT   15   18   14   16                                                  
CONECT   16   15   17   60   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   20   15   19                                                  
CONECT   19   18   65   66   67                                             
CONECT   20   22   18   21                                                  
CONECT   21   20                                                            
CONECT   22   13   20   23                                                  
CONECT   23   22   68   69   70                                             
CONECT   24    9   25                                                       
CONECT   25   26   71   24   43                                             
CONECT   26   25   27   28   72                                             
CONECT   27   26   73   74   75                                             
CONECT   28   29   41   26                                                  
CONECT   29   28   30                                                       
CONECT   30   37   29   31                                                  
CONECT   31   32   33   30   76                                             
CONECT   32   31   77   78   79                                             
CONECT   33   35   34   31                                                  
CONECT   34   33                                                            
CONECT   35   33   36   80   81                                             
CONECT   36   35   82   83   84                                             
CONECT   37   30   39   38                                                  
CONECT   38   37   85   86   87                                             
CONECT   39   37   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   28   42                                                  
CONECT   42   41   88   89   90                                             
CONECT   43   25    6   44   91                                             
CONECT   44   43   92   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   -4.5305   -2.2425    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.5353    4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.0383    3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    0.6827    4.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    0.3862    2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.8042    2.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7792    2.0424    0.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0376    1.2550    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.7489    0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3037    0.3475    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.1800   -1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1743    3.6716   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.8365   -2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.8060   -2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    2.7155   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    3.9259   -3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5774    1.6495   -4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.4589   -5.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4203    2.4696    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4323    2.3461    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3549    4.6777    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoic acid	Generator

Chemical Formula

C₃₅H₅₀O₉

Average Mass

614.7760 Da

Monoisotopic Mass

614.34548 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate

Traditional Name

(2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2R)-3-oxopentan-2-yl]pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(O[C@@]([H])([C@]([H])(C2=C(C(=O)C(=C(O2)[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H50O9/c1-13-25(36)16(4)30-18(6)29(39)19(7)31(43-30)21(9)32-22(10)34(42-27(37)15-3)24(12)35(40,44-32)23(11)33-20(8)28(38)17(5)26(14-2)41-33/h16,21-24,32,34,40H,13-15H2,1-12H3/t16-,21-,22+,23-,24-,32-,34-,35+/m0/s1

InChI Key

UJZUDLBEBDDWIU-GPCQYSETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Onchidium sp.	JEOL database	Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Oxane
Heteroaromatic compound
Cyclic ketone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	5.17	ALOGPS
logP	6.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.76 m³·mol⁻¹	ChemAxon
Polarizability	66.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72946056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carbone, M., et al. (2013). Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013). J. Nat. Prod..

Showing NP-Card for 13-propanoylonchidiol (NP0042936)

MOL for NP0042936 (13-propanoylonchidiol)

3D MOL for NP0042936 (13-propanoylonchidiol)

3D SDF for NP0042936 (13-propanoylonchidiol)

3D-SDF for NP0042936 (13-propanoylonchidiol)

PDB for NP0042936 (13-propanoylonchidiol)

3D PDB for NP0042936 (13-propanoylonchidiol)

SMILES for NP0042936 (13-propanoylonchidiol)

INCHI for NP0042936 (13-propanoylonchidiol)

Structure for NP0042936 (13-propanoylonchidiol)

3D Structure for NP0042936 (13-propanoylonchidiol)