NP-MRD: Showing NP-Card for Roussoellol C (NP0018034)

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Record Information

Version

2.0

Created at

2021-01-06 02:39:00 UTC

Updated at

2021-07-15 17:27:07 UTC

NP-MRD ID

NP0018034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roussoellol C

Provided By

NPAtlas

Description

Roussoellol C is found in Talaromyces. Roussoellol C was first documented in 2018 (PMID: 29724060).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104303D          

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M  END

     RDKit          3D

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  Mrv1652306242104303D          

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   -4.9046    1.1976    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -3.1015    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.4531   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.9011    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.1998    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.1970    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.6989    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  1  0  0  0
 12 42  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  6  0  0  0
 15 47  1  0  0  0  0
 17 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  1  0  0  0
 25 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0018034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(C1=C([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]3([H])[C@]4([H])\C(=C([H])/C([H])([H])[C@@]12[H])C(=O)O[C@]4(O[H])[C@@]([H])(O[H])[C@]3([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10(9-21)12-6-7-19(3)8-14-11(2)17(22)20(24)16(14)13(18(23)25-20)4-5-15(12)19/h4,6,10-11,14-17,21-22,24H,5,7-9H2,1-3H3/b13-4+/t10-,11+,14-,15-,16-,17-,19+,20-/m0/s1

> <INCHI_KEY>
VVHAZGQJJARDLE-FXCBDMIASA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.419564006123544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,15-dimethyl-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-5,9-dien-11-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8688671593333355

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.829039362517026

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.684564808023788

> <JCHEM_PKA_STRONGEST_BASIC>
-1.66793313704556

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
94.04669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,15-dimethyl-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-5,9-dien-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.5665   -1.3156   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.3476    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9065    0.6031   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.0514   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.3598    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.6834    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.1169    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    0.8756    0.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4514    1.0379   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.0023    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.3638    0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1325    1.0729    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7705    1.3082   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.0635    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0062    0.2635    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.2875    0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4442   -2.1758    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.7102   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -2.2571   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -3.0443   -2.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.7411   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -1.9094    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -1.5260    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.1127    1.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889   -1.0893    0.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -2.3468   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.1691   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.2591   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.8594    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.4551    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.0533   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    0.0430   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    2.3922    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    3.0206    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.0897    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.1750   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    0.2603   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    2.0549   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.1097    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.7447    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.4941    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    2.0130    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.4155   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.5477   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    2.3429   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.1995   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    1.1976    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -3.1015    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.4531   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.9011    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.1998    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.1970    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.6989    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 24  5  1  0
 24  8  1  0
 25 11  1  0
 25 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  1
 25 53  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.567  -1.316  -0.866  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.839  -0.348   0.257  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.907   0.603  -0.239  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.064  -0.051  -0.574  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.605   0.360   0.677  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.506   1.683   0.602  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.175   2.117   1.083  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.342   0.876   0.594  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.451   1.038  -0.856  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.928   1.002   1.296  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.181   0.364   0.976  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.132   1.073   0.054  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.771   1.308  -1.334  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.294   0.064   0.068  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.006   0.264   1.226  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.608  -1.288   0.070  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.444  -2.176   0.715  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.252  -1.710  -1.234  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.984  -2.257  -1.230  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.524  -3.044  -2.072  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.301  -1.741  -0.068  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.013  -1.909   0.063  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.012  -1.526   1.091  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.325  -0.113   1.218  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.289  -1.089   0.779  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.827  -2.347  -0.484  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.242  -1.169  -1.736  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.541  -1.259  -1.247  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.281  -0.859   1.148  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.061   1.455   0.453  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.499   1.053  -1.185  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.333   0.043  -1.520  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.260   2.392   0.249  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.794   3.021   0.609  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.129   2.090   2.172  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.552   1.175  -1.102  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.133   0.260  -1.529  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.032   2.055  -1.122  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.180   2.110   1.401  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.655   0.745   2.376  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.799   0.494   1.946  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.551   2.013   0.485  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.738   1.416  -1.918  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.215   0.548  -1.872  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.324   2.343  -1.430  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.910   0.200  -0.848  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.905   1.198   1.524  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.378  -3.102   0.417  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.404  -2.453  -0.796  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.619  -1.901   2.088  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.879  -2.200   0.909  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.339   0.197   2.311  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.361  -1.699   1.729  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    5   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3   32                                                       
CONECT    5    2    6   24                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   10   24                                             
CONECT    9    8   36   37   38                                             
CONECT   10    8   11   39   40                                             
CONECT   11   10   12   25   41                                             
CONECT   12   11   13   14   42                                             
CONECT   13   12   43   44   45                                             
CONECT   14   12   15   16   46                                             
CONECT   15   14   47                                                       
CONECT   16   14   17   18   25                                             
CONECT   17   16   48                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   49                                                  
CONECT   23   22   24   50   51                                             
CONECT   24   23    5    8   52                                             
CONECT   25   21   11   16   53                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
    3.5665   -1.3156   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.3476    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9065    0.6031   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.0514   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.3598    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.6834    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.1169    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    0.8756    0.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4514    1.0379   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.0023    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.3638    0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1325    1.0729    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7705    1.3082   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.0635    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0062    0.2635    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.2875    0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4442   -2.1758    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.7102   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -2.2571   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -3.0443   -2.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.7411   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -1.9094    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -1.5260    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.1127    1.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889   -1.0893    0.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -2.3468   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.1691   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.2591   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.8594    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.4551    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.0533   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    0.0430   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    2.3922    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    3.0206    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.0897    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.1750   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    0.2603   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    2.0549   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.1097    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.7447    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.4941    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    2.0130    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.4155   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.5477   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    2.3429   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.1995   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    1.1976    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -3.1015    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.4531   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.9011    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.1998    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.1970    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.6989    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 24  5  1  0
 24  8  1  0
 25 11  1  0
 25 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  1
 25 53  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

(1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,15-dimethyl-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-5,9-dien-11-one

Traditional Name

(1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,15-dimethyl-12-oxatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-5,9-dien-11-one

CAS Registry Number

Not Available

SMILES

CC(CO)C1=CC[C@]2(C)C[C@H]3[C@@H](C)[C@H](O)[C@@]4(O)OC(=O)\C(=C\C[C@@H]12)[C@@H]34

InChI Identifier

InChI=1S/C20H28O5/c1-10(9-21)12-6-7-19(3)8-14-11(2)17(22)20(24)16(14)13(18(23)25-20)4-5-15(12)19/h4,6,10-11,14-17,21-22,24H,5,7-9H2,1-3H3/b13-4+/t10?,11-,14+,15+,16+,17+,19-,20+/m1/s1

InChI Key

VVHAZGQJJARDLE-FXCBDMIASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Talaromyces	NPAtlas	29724060

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.16	ALOGPS
logP	1.87	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.68	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.05 m³·mol⁻¹	ChemAxon
Polarizability	37.42 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA023324

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65328916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang W, Wan X, Liu J, Wang J, Zhu H, Chen C, Zhang Y: Two New Terpenoids from Talaromyces purpurogenus. Mar Drugs. 2018 May 2;16(5). pii: md16050150. doi: 10.3390/md16050150. [PubMed:29724060 ]

Showing NP-Card for Roussoellol C (NP0018034)

MOL for NP0018034 (Roussoellol C)

3D MOL for NP0018034 (Roussoellol C)

3D SDF for NP0018034 (Roussoellol C)

3D-SDF for NP0018034 (Roussoellol C)

PDB for NP0018034 (Roussoellol C)

3D PDB for NP0018034 (Roussoellol C)

SMILES for NP0018034 (Roussoellol C)

INCHI for NP0018034 (Roussoellol C)

Structure for NP0018034 (Roussoellol C)

3D Structure for NP0018034 (Roussoellol C)