NP-MRD: Showing NP-Card for Merilactone (NP0025504)

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Record Information

Version

2.0

Created at

2021-06-19 17:36:48 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merilactone

Provided By

JEOL Database JEOL Logo

Description

Merilactone belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Merilactone is found in Chiococca alba. Merilactone was first documented in 2020 (PMID: 32642754). Based on a literature review very few articles have been published on Merilactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119363D          

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  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
 12 13  1  0  0  0  0
 20  3  1  0  0  0  0
 21 22  1  6  0  0  0
  3  5  1  0  0  0  0
  3  2  1  6  0  0  0
 19 21  1  0  0  0  0
 11 34  1  1  0  0  0
  6  7  1  0  0  0  0
  6 31  1  1  0  0  0
  6 21  1  0  0  0  0
  3  4  1  0  0  0  0
  8 10  1  0  0  0  0
 19 45  1  1  0  0  0
 12 14  1  1  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
 10 11  1  0  0  0  0
 14 16  2  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
  2 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[C@]3([H])[C@](C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]23C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-6-17(3)10-13-7-8-18(4,12(2)20)14-9-16(21)22-15(11-17)19(13,14)5/h6,13-15H,1,7-11H2,2-5H3/t13-,14-,15+,17+,18-,19-/m1/s1

> <INCHI_KEY>
JHDIVXSJNYQNAD-VGAXPNNBSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66688560292009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-3-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.6479460169999998

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.29560700291653

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890732964432438

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
85.3772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4468   -2.0330   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.8066   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.9847   -1.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977    0.2329   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.4791   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.0820   -1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0154    0.4667   -2.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.8704   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.5552   -2.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.3215   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.1215    0.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9406   -0.7711    1.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0174   -1.8580    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3451    2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.0573    3.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.5426    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.3299    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.0849    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.2414    0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9257   -1.8723   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.9103   -0.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0107   -2.1816   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.6291   -4.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -2.6367   -4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.2499   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.8936   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.0815   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    0.8385   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2775   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.2985   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.0114   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -0.5086   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.1067   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.8120    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -2.6433    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -1.4309    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -2.3616    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.7730    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.4795    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.8280    4.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -0.4943    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.9848    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -3.0549    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.3059    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3008    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.8608   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.0614    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.6393   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -1.9742   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -2.9704   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0
 11 12  1  0
 12 17  1  0
 17 18  1  0
  6  5  1  0
  8  9  2  0
 19 20  1  0
 12 13  1  0
 20  3  1  0
 21 22  1  6
  3  5  1  0
  3  2  1  6
 19 21  1  0
 11 34  1  1
  6  7  1  0
  6 31  1  1
  6 21  1  0
  3  4  1  0
  8 10  1  0
 19 45  1  1
 12 14  1  1
  8  7  1  0
  2  1  2  3
 10 11  1  0
 14 16  2  0
 19 18  1  0
 14 15  1  0
 10 32  1  0
 10 33  1  0
 20 46  1  0
 20 47  1  0
  5 29  1  0
  5 30  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  1 23  1  0
  1 24  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.447  -2.033  -3.634  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.428  -1.807  -2.313  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.417  -0.985  -1.514  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.198   0.233  -0.965  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.218  -0.479  -2.365  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.056   0.082  -1.530  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.015   0.467  -2.410  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.208   0.870  -1.905  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.972   1.555  -2.580  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.635   0.322  -0.556  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.490  -0.122   0.366  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.941  -0.771   1.732  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.017  -1.858   1.567  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.534   0.345   2.646  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.262  -0.057   3.909  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.406   1.543   2.380  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.708  -1.330   2.500  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.324  -2.085   1.658  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.766  -1.241   0.460  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.926  -1.872  -0.329  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.433  -0.910  -0.454  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.011  -2.182  -1.137  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.705  -1.629  -4.314  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.235  -2.637  -4.076  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.236  -2.250  -1.728  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.572   0.894  -0.358  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.040  -0.082  -0.337  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.608   0.839  -1.783  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.833  -1.278  -3.011  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.551   0.299  -3.067  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.410   1.011  -1.064  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.317  -0.509  -0.765  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.217   1.107  -0.061  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.978   0.812   0.650  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.736  -2.643   0.869  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.968  -1.431   1.227  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.226  -2.362   2.518  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.670  -0.773   4.483  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.238  -0.480   3.660  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.417   0.828   4.533  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.186  -0.494   2.987  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.032  -1.985   3.318  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.077  -3.055   1.347  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.192  -2.306   2.291  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.148  -0.301   0.882  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.625  -2.861  -0.701  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.761  -2.061   0.360  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.302  -2.639  -1.833  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.913  -1.974  -1.719  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.255  -2.970  -0.427  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1   25                                                  
CONECT    3   20    5    2    4                                             
CONECT    4    3   26   27   28                                             
CONECT    5    6    3   29   30                                             
CONECT    6    5    7   31   21                                             
CONECT    7    6    8                                                       
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11   32   33                                             
CONECT   11   21   12   34   10                                             
CONECT   12   11   17   13   14                                             
CONECT   13   12   35   36   37                                             
CONECT   14   12   16   15                                                  
CONECT   15   14   38   39   40                                             
CONECT   16   14                                                            
CONECT   17   12   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   20   21   45   18                                             
CONECT   20   19    3   46   47                                             
CONECT   21   11   22   19    6                                             
CONECT   22   21   48   49   50                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4468   -2.0330   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.8066   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.9847   -1.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977    0.2329   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.4791   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.0820   -1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0154    0.4667   -2.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.8704   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.5552   -2.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.3215   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.1215    0.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9406   -0.7711    1.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0174   -1.8580    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3451    2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.0573    3.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.5426    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.3299    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.0849    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.2414    0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9257   -1.8723   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.9103   -0.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0107   -2.1816   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.6291   -4.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -2.6367   -4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.2499   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.8936   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.0815   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    0.8385   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2775   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.2985   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.0114   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -0.5086   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.1067   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.8120    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -2.6433    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -1.4309    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -2.3616    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.7730    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.4795    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.8280    4.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -0.4943    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.9848    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -3.0549    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.3059    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3008    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.8608   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.0614    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.6393   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -1.9742   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -2.9704   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0
 11 12  1  0
 12 17  1  0
 17 18  1  0
  6  5  1  0
  8  9  2  0
 19 20  1  0
 12 13  1  0
 20  3  1  0
 21 22  1  6
  3  5  1  0
  3  2  1  6
 19 21  1  0
 11 34  1  1
  6  7  1  0
  6 31  1  1
  6 21  1  0
  3  4  1  0
  8 10  1  0
 19 45  1  1
 12 14  1  1
  8  7  1  0
  2  1  2  3
 10 11  1  0
 14 16  2  0
 19 18  1  0
 14 15  1  0
 10 32  1  0
 10 33  1  0
 20 46  1  0
 20 47  1  0
  5 29  1  0
  5 30  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  1 23  1  0
  1 24  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₃

Average Mass

304.4300 Da

Monoisotopic Mass

304.20384 Da

IUPAC Name

(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-3-one

Traditional Name

(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-3-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[C@]3([H])[C@](C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]23C([H])([H])[H]

InChI Identifier

InChI=1S/C19H28O3/c1-6-17(3)10-13-7-8-18(4,12(2)20)14-9-16(21)22-15(11-17)19(13,14)5/h6,13-15H,1,7-11H2,2-5H3/t13-,14-,15+,17+,18-,19-/m1/s1

InChI Key

JHDIVXSJNYQNAD-VGAXPNNBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Chiococca alba	JEOL database	Borges-Argaez, R., et al, J. Nat. prod. 64, 228 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	3.01	ALOGPS
logP	3.65	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.3	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.38 m³·mol⁻¹	ChemAxon
Polarizability	34.67 Å³	ChemAxon
Number of Rings	3	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

C00046128

Chemspider ID

8956162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10780849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lau KH, Bhat WW, Hamilton JP, Wood JC, Vaillancourt B, Wiegert-Rininger K, Newton L, Hamberger B, Holmes D, Hamberger B, Buell CR: Genome assembly of Chiococca alba uncovers key enzymes involved in the biosynthesis of unusual terpenoids. DNA Res. 2020 Jun 1;27(3). pii: 5869045. doi: 10.1093/dnares/dsaa013. [PubMed:32642754 ]
Borges-Argaez, R., et al. (2001). Borges-Argaez, R., et al, J. Nat. prod. 64, 228 (2001). J. Nat. Prod..

Showing NP-Card for Merilactone (NP0025504)

MOL for NP0025504 (Merilactone)

3D MOL for NP0025504 (Merilactone)

3D SDF for NP0025504 (Merilactone)

3D-SDF for NP0025504 (Merilactone)

PDB for NP0025504 (Merilactone)

3D PDB for NP0025504 (Merilactone)

SMILES for NP0025504 (Merilactone)

INCHI for NP0025504 (Merilactone)

Structure for NP0025504 (Merilactone)

3D Structure for NP0025504 (Merilactone)