NP-MRD: Showing NP-Card for Mer-NF8054A (NP0022645)

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Record Information

Version

2.0

Created at

2021-01-06 07:50:23 UTC

Updated at

2021-07-15 17:39:36 UTC

NP-MRD ID

NP0022645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mer-NF8054A

Provided By

NPAtlas

Description

Mer-NF8054A is also known as mer NF8054A. Mer-NF8054A is found in Aspergillus sp. Mer-NF8054A was first documented in 1994 (PMID: 8040058). Based on a literature review very few articles have been published on Mer-NF8054A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 15 16  2  0
 16 17  1  0
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 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307042108093D          

 76 80  0  0  0  0            999 V2000
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    3.7763    0.1500    0.9645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1007   -0.4563    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]23C(=C4C([H])=C([H])[C@]5(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4(O[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-16(2)17(3)24(30)20-15-26-12-13-28(32)23(22(26)7-6-21(26)18(20)4)9-11-27(31)14-19(29)8-10-25(27,28)5/h9,11,16-21,24,29-32H,6-8,10,12-15H2,1-5H3/t17-,18+,19-,20-,21-,24-,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
WEAFTKGZNMAOMY-UHFFFAOYSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.656

> <EXACT_MASS>
444.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.049077825999305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7R,9S,12S,13S,16R,18R)-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1,19-diene-12,16,18-triol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.062663491333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.107656273882792

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.420795438251481

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3422666705164147

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.3806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7R,9S,12S,13S,16R,18R)-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1,19-diene-12,16,18-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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   -3.9530   -0.4889    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -2.4698    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.7950    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.0544   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.2441    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -2.5474    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.1395    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.8806   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -2.0632    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2242    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    1.7114   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.3661   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.1094   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.7770   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.2310   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -1.1185   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -3.4936   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -3.5082   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2951   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    2.1055   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    2.8489   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.0850    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    1.7357    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    2.7958    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    0.0085    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    2.1307   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -0.9787   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    0.5002   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.5999   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -1.6992    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.5658    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.0589    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.3297    3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 20  8  1  0
 31 24  1  0
 16 10  1  0
 19 10  1  0
 31 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  1
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  6
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  1
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.817  -0.713   0.503  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.037   0.558   0.524  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.843   1.113   1.907  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.707   0.445  -0.222  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.090   1.840  -0.096  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.934  -0.643   0.359  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.687  -1.847   0.224  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.569  -0.963  -0.007  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.508   0.087   0.207  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.273  -0.590  -0.390  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.331  -1.464   0.650  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.851  -1.440   0.645  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.257   0.011   0.790  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.624   0.528   1.918  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.826   0.699  -0.456  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.666   0.402  -0.968  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.013   0.922  -2.184  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.624  -0.317  -2.758  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.809  -1.289  -1.593  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.300  -1.556  -1.356  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.497  -3.057  -1.400  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.718   1.680  -1.060  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.808   2.108  -0.459  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.154   1.590   0.869  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.510   2.362   1.853  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.634   1.753   1.098  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.461   0.703   0.446  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.534   1.354  -0.205  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.747  -0.110  -0.574  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414  -0.626  -0.136  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.776   0.150   0.965  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.101  -0.456   2.311  0.00  0.00           C+0
HETATM   33  H   UNK     0      -6.775  -1.247  -0.463  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.581  -1.317   1.391  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.927  -0.486   0.626  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.620   1.321  -0.067  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.365   0.446   2.648  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.314   2.111   2.017  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.805   1.209   2.224  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.985   0.356  -1.288  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.553   2.008   0.829  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.574   2.155  -1.034  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.978   2.550  -0.063  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.953  -0.489   1.485  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.447  -2.470   0.971  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.239  -1.795   0.709  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.691   1.054  -0.241  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.275   0.244   1.284  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.052  -2.547   0.495  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.029  -1.139   1.674  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.168  -1.881  -0.316  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.195  -2.063   1.496  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.976   1.224   1.693  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.750   1.711  -1.943  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.702   1.366  -2.904  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.609  -0.109  -3.250  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.071  -0.777  -3.492  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.256  -2.231  -1.785  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.833  -1.119  -2.185  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.561  -3.494  -0.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.681  -3.508  -2.006  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.440  -3.295  -1.947  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.518   2.106  -2.046  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.449   2.849  -0.956  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.754   2.085   2.756  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.811   1.736   2.184  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.894   2.796   0.755  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.954   0.009   1.182  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.208   2.131  -0.728  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.388  -0.979  -0.844  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.675   0.500  -1.519  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.739  -0.600  -1.022  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.446  -1.699   0.175  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.199  -1.566   2.128  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.009  -0.059   2.768  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.271  -0.330   3.043  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4   36                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5    6   40                                             
CONECT    5    4   41   42   43                                             
CONECT    6    4    7    8   44                                             
CONECT    7    6   45                                                       
CONECT    8    6    9   20   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   16   19                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   15   31                                             
CONECT   14   13   53                                                       
CONECT   15   13   16   22                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   10   58                                             
CONECT   20   19   21    8   59                                             
CONECT   21   20   60   61   62                                             
CONECT   22   15   23   63                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   26   31                                             
CONECT   25   24   65                                                       
CONECT   26   24   27   66   67                                             
CONECT   27   26   28   29   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   30   70   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   24   13                                             
CONECT   32   31   74   75   76                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -6.8170   -0.7133    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.5582    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8428    1.1129    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    0.4446   -0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0902    1.8402   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.6430    0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6869   -1.8474    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.9625   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5083    0.0870    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.5895   -0.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3311   -1.4645    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -1.4401    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    0.0110    0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242    0.5280    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.6993   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.4022   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.9215   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.3171   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.2885   -1.5928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3004   -1.5557   -1.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4969   -3.0567   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.6799   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.1080   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.5901    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5105    2.3617    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336    1.7527    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    0.7032    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5341    1.3544   -0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.1104   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.6259   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.1500    0.9645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1007   -0.4563    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -1.2466   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811   -1.3175    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266   -0.4864    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6195    1.3214   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    0.4459    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141    2.1114    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    1.2088    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5526    2.0077    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1952   -2.0632    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6809   -3.5082   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2951   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Mer NF8054a	MeSH

Chemical Formula

C₂₈H₄₄O₄

Average Mass

444.6560 Da

Monoisotopic Mass

444.32396 Da

IUPAC Name

(5R,6R,7R,9S,12S,13S,16R,18R)-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1,19-diene-12,16,18-triol

Traditional Name

(5R,6R,7R,9S,12S,13S,16R,18R)-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-1,19-diene-12,16,18-triol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C(O)C1CC23CCC4(O)C(C=CC5(O)CC(O)CCC45C)=C2CCC3C1C

InChI Identifier

InChI=1S/C28H44O4/c1-16(2)17(3)24(30)20-15-26-12-13-28(32)23(22(26)7-6-21(26)18(20)4)9-11-27(31)14-19(29)8-10-25(27,28)5/h9,11,16-21,24,29-32H,6-8,10,12-15H2,1-5H3

InChI Key

WEAFTKGZNMAOMY-UHFFFAOYSA-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
Aspergillus sp.	NPAtlas	8040058

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.85	ALOGPS
logP	3.06	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.38 m³·mol⁻¹	ChemAxon
Polarizability	52.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005802

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8179175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10003595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sakai K, Chiba H, Kaneto R, Sakamoto M, Okamura K, Tone H: Mer-NF8054A and X, novel antifungal steroids, isolated from Aspergillus sp. J Antibiot (Tokyo). 1994 May;47(5):591-4. doi: 10.7164/antibiotics.47.591. [PubMed:8040058 ]

Showing NP-Card for Mer-NF8054A (NP0022645)

MOL for NP0022645 (Mer-NF8054A)

3D MOL for NP0022645 (Mer-NF8054A)

3D SDF for NP0022645 (Mer-NF8054A)

3D-SDF for NP0022645 (Mer-NF8054A)

PDB for NP0022645 (Mer-NF8054A)

3D PDB for NP0022645 (Mer-NF8054A)

SMILES for NP0022645 (Mer-NF8054A)

INCHI for NP0022645 (Mer-NF8054A)

Structure for NP0022645 (Mer-NF8054A)

3D Structure for NP0022645 (Mer-NF8054A)