NP-MRD: Showing NP-Card for Mer-f3 (NP0001759)

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Record Information

Version

2.0

Created at

2020-10-21 16:13:33 UTC

Updated at

2021-07-15 16:45:11 UTC

NP-MRD ID

NP0001759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mer-f3

Provided By

NPAtlas

Description

4-Hydroxy-4-{3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl}-5-methoxy-1-oxaspiro[2.5]Octan-6-one belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Mer-f3 is found in Metarhizium. Mer-f3 was first documented in 1999 (PMID: 10470687). Based on a literature review very few articles have been published on 4-hydroxy-4-{3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl}-5-methoxy-1-oxaspiro[2.5]Octan-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 46 48  0  0  0  0            999 V2000
   -3.5522    1.3236   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.1955   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.4532   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912   -0.0178    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.7789    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.4821    1.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8224   -2.2246    1.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7782   -1.1614    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0389   -1.1960    2.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2758   -0.3584    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.3590    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4882   -1.3198   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2463    1.5592    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1148    0.9211   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2341    0.5735   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.0105   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4873   -0.3950   -1.4322 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6456    0.2538   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 20 43  1  0  0  0  0
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 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.5522    1.3236   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.1955   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.4532   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1536   -1.4821    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117443D          

 46 48  0  0  0  0            999 V2000
   -3.5522    1.3236   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.1955   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])C([H])([H])[C@]1([H])O[C@@]1(C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@]11OC1([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O6/c1-10(8-17)4-5-12-14(2,22-12)16(19)13(20-3)11(18)6-7-15(16)9-21-15/h4,12-13,17,19H,5-9H2,1-3H3/b10-4+/t12-,13-,14+,15+,16+/m0/s1

> <INCHI_KEY>
DHZSMWTYZOKPSK-ONNFQVAWSA-N

> <FORMULA>
C16H24O6

> <MOLECULAR_WEIGHT>
312.362

> <EXACT_MASS>
312.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.40281666425967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5R)-4-hydroxy-4-[(2R,3S)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.01966688399999969

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.81387906481265

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50277214016847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.07972830042935

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
78.4762

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-4-hydroxy-4-[(2R,3S)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.5522    1.3236   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.1955   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.4532   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912   -0.0178    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.7789    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.4821    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -2.2246    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.1614    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0389   -1.1960    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.3584    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.3590    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4882   -1.3198   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4991    0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2463    1.5592    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.1535   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.2270   -0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148    0.9211   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.5735   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.0105   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.2924    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.3950   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    0.2538   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.0504   -3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    2.0137   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.9010   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.5378    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -1.6169    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -1.8528    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -2.9731    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -2.6249    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.0091    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -0.5360    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.8689   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    2.5868    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.4406    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.5213    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.6365   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.6508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.0376   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.7926   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.8294    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -0.9829    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.6400    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.1071   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.4854   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    1.2291   -0.8836 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11  3  1  0
 16 13  1  0
  8 10  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  6
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  6
 17 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
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      -3.552   1.324  -2.092  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.313   0.196  -1.338  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.827   0.453  -0.061  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.891  -0.018   0.881  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.557   0.779   1.485  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.154  -1.482   1.094  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.822  -2.225   1.143  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.778  -1.161   1.435  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.039  -1.196   2.600  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.276  -0.358   2.582  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.589  -0.359   0.197  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.488  -1.320  -0.852  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.337   0.499   0.201  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.246   1.559   1.278  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.195   1.153  -1.154  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.822   0.227  -0.610  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.115   0.921  -0.214  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.234   0.574  -1.107  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.306  -0.011  -0.587  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.346  -0.292   0.858  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.487  -0.395  -1.432  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.646   0.254  -1.004  0.00  0.00           O+0
HETATM   23  H   UNK     0      -3.933   1.050  -3.087  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.285   2.014  -1.612  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.611   1.901  -2.161  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.693   1.538   0.125  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.626  -1.617   2.065  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.809  -1.853   0.292  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.798  -2.973   1.941  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.642  -2.625   0.133  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.194  -2.009   3.345  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.192  -0.536   2.848  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.605  -0.869  -1.718  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.150   2.587   0.862  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.702   1.441   1.878  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.071   1.521   2.015  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.919  -0.637  -1.274  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.320   0.651   0.836  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.982   2.038  -0.282  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.176   0.793  -2.161  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.279  -0.829   1.139  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.513  -0.983   1.138  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.332   0.640   1.476  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.321  -0.107  -2.487  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.668  -1.485  -1.304  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.506   1.229  -0.884  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11   26                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27   28                                             
CONECT    7    6    8   29   30                                             
CONECT    8    7    9   11   10                                             
CONECT    9    8   10   31   32                                             
CONECT   10    9    8                                                       
CONECT   11    8   12   13    3                                             
CONECT   12   11   33                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13   34   35   36                                             
CONECT   15   13   16                                                       
CONECT   16   15   17   13   37                                             
CONECT   17   16   18   38   39                                             
CONECT   18   17   19   40                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   41   42   43                                             
CONECT   21   19   22   44   45                                             
CONECT   22   21   46                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -3.5522    1.3236   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.1955   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.4532   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912   -0.0178    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.7789    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.4821    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -2.2246    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.1614    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0389   -1.1960    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.3584    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.3590    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4882   -1.3198   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4991    0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2463    1.5592    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.1535   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.2270   -0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148    0.9211   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.5735   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.0105   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.2924    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.3950   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    0.2538   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.0504   -3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    2.0137   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.9010   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.5378    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -1.6169    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -1.8528    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -2.9731    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -2.6249    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.0091    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -0.5360    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.8689   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    2.5868    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.4406    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.5213    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.6365   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.6508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.0376   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.7926   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.8294    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -0.9829    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.6400    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.1071   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.4854   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    1.2291   -0.8836 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11  3  1  0
 16 13  1  0
  8 10  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  6
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  6
 17 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Mer-F3	MeSH
12-Hydroxyvalicin	MeSH
Mer F3	MeSH

Chemical Formula

C₁₆H₂₄O₆

Average Mass

312.3620 Da

Monoisotopic Mass

312.15729 Da

IUPAC Name

(3R,4S,5R)-4-hydroxy-4-[(2R,3S)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one

Traditional Name

(3R,4S,5R)-4-hydroxy-4-[(2R,3S)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one

CAS Registry Number

Not Available

SMILES

COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1C\C=C(/C)CO

InChI Identifier

InChI=1S/C16H24O6/c1-10(8-17)4-5-12-14(2,22-12)16(19)13(20-3)11(18)6-7-15(16)9-21-15/h4,12-13,17,19H,5-9H2,1-3H3/b10-4+

InChI Key

DHZSMWTYZOKPSK-ONNFQVAWSA-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
Metarhizium	NPAtlas	10470687

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	0.22	ALOGPS
logP	-0.02	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	32.4 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

NPAtlas ID

NPA012555

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8080518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9904864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuboki H, Tsuchida T, Wakazono K, Isshiki K, Kumagai H, Yoshioka T: Mer-f3, 12-hydroxy-ovalicin, produced by Metarrhizium sp. f3. J Antibiot (Tokyo). 1999 Jun;52(6):590-3. doi: 10.7164/antibiotics.52.590. [PubMed:10470687 ]

Showing NP-Card for Mer-f3 (NP0001759)

MOL for NP0001759 (Mer-f3)

3D MOL for NP0001759 (Mer-f3)

3D SDF for NP0001759 (Mer-f3)

3D-SDF for NP0001759 (Mer-f3)

PDB for NP0001759 (Mer-f3)

3D PDB for NP0001759 (Mer-f3)

SMILES for NP0001759 (Mer-f3)

INCHI for NP0001759 (Mer-f3)

Structure for NP0001759 (Mer-f3)

3D Structure for NP0001759 (Mer-f3)