NP-MRD: Showing NP-Card for BU-4794F (NP0022883)

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Record Information

Version

2.0

Created at

2021-01-06 08:02:36 UTC

Updated at

2021-07-15 17:40:15 UTC

NP-MRD ID

NP0022883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BU-4794F

Provided By

NPAtlas

Description

BU-4794F is found in Gilmaniella and Gilmaniella sp. FA4459. BU-4794F was first documented in 1993 (PMID: 8344877). Based on a literature review very few articles have been published on BU-4794F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

119122  0  0  0  0            999 V2000
   18.3986   -2.5518    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -1.7615    0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.4114   -0.2935    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1720   -0.4734    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595    0.2761    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8129    0.0152    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475    0.7681    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    0.5867    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    1.3732   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    2.3141   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.1104    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    1.9275   -0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108113D          

119122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0022883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@]21O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H58O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h7-20,22-25,30,33-34,38-44,46-49,52-55H,3-6,21,26-28H2,1-2H3/b9-7+,10-8+,13-11+,14-12+,17-15+,20-16+,22-18+,23-19+/t30-,33-,34+,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1

> <INCHI_KEY>
JSBUKGAJQOVJAQ-FWXIESFESA-N

> <FORMULA>
C45H58O16

> <MOLECULAR_WEIGHT>
854.943

> <EXACT_MASS>
854.372485788

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.16315849674288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6S)-6-{[(2E,4E,6E)-deca-2,4,6-trienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.277296838999996

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232253363944306

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557494781621221

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5775975860859899

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
230.30300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6S)-6-{[(2E,4E,6E)-deca-2,4,6-trienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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   -8.2050   -1.9665    1.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.4495   -1.0369    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9179   -1.0331    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6247   -0.0097    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1017    0.0566    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7175    1.1384    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1746    1.2787    2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9370    0.0994    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6460   -0.2144    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -1.1840    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
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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      18.399  -2.552   0.766  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.207  -1.762   0.322  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.595  -0.970   1.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.411  -0.294   0.946  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.172  -0.473   1.315  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.059   0.276   0.678  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.813   0.015   1.063  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.748   0.768   0.426  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.455   0.587   0.661  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.434   1.373  -0.004  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.801   2.314  -0.755  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.074   1.110   0.150  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.154   1.928  -0.551  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.750   1.367  -0.518  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.187   1.187   0.694  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.232   0.226   0.810  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.106   0.344   0.034  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.894   0.167   0.674  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.140  -0.907  -0.121  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.467  -1.934   0.805  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.507  -2.510   1.593  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.900  -0.356  -0.878  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.398   0.605  -1.742  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.585  -0.056  -2.515  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.177  -0.851  -3.383  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.236   0.097  -3.804  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.005   0.178  -4.938  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.946   1.196  -5.082  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.737   1.298  -6.221  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.077   2.097  -4.073  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.303   2.010  -2.935  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.459   2.925  -1.939  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.363   1.009  -2.771  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.204   1.780  -1.004  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.532   1.872  -1.388  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.081   1.423   0.491  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.328   1.133   0.620  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.141   1.907   1.403  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.590   2.879   2.023  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.562   1.650   1.530  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.205   0.658   0.939  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.641   0.472   1.106  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.317  -0.508   0.538  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.769  -0.675   0.713  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.205  -1.966   1.354  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.730  -3.002   0.517  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.703  -2.035   1.264  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.450  -1.037   1.651  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.918  -1.033   1.588  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.625  -0.010   1.969  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.102   0.057   1.930  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.717   1.138   2.327  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.175   1.279   2.312  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.937   0.099   1.776  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.646  -0.214   0.331  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.795  -1.184   0.506  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.456  -1.702   1.632  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.597  -1.154  -0.726  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.994  -2.038  -1.656  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.728   0.147  -1.416  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.874   0.296  -2.504  0.00  0.00           O+0
HETATM   62  H   UNK     0      19.367  -2.091   0.448  0.00  0.00           H+0
HETATM   63  H   UNK     0      18.420  -3.576   0.282  0.00  0.00           H+0
HETATM   64  H   UNK     0      18.363  -2.745   1.861  0.00  0.00           H+0
HETATM   65  H   UNK     0      17.488  -1.052  -0.479  0.00  0.00           H+0
HETATM   66  H   UNK     0      16.419  -2.489  -0.033  0.00  0.00           H+0
HETATM   67  H   UNK     0      17.323  -0.180   1.807  0.00  0.00           H+0
HETATM   68  H   UNK     0      16.379  -1.609   2.364  0.00  0.00           H+0
HETATM   69  H   UNK     0      15.552   0.441   0.135  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.955  -1.178   2.091  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.324   0.996  -0.068  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.622  -0.731   1.827  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.970   1.545  -0.297  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.160  -0.168   1.362  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.474   1.872  -1.631  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.186   2.989  -0.262  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.146   2.152  -1.066  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.917   0.123   1.869  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.014  -0.084   1.744  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.805  -1.413  -0.833  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.279  -1.496   1.439  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.929  -2.749   0.222  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.084  -2.839   2.409  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.430  -1.172  -4.233  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.648  -1.699  -2.888  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.928  -0.519  -5.753  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.439   1.847  -7.040  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.794   2.929  -4.113  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.137   3.670  -2.023  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.258   2.744  -1.227  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.643   1.919  -2.376  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.380   2.271   1.107  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.142   2.304   2.146  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.632  -0.020   0.326  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.210   1.178   1.733  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.746  -1.187  -0.072  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.216   0.195   1.243  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.235  -0.666  -0.310  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.896  -2.094   2.399  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.747  -2.912   0.432  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.203  -2.911   0.878  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.989  -0.147   2.057  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.399  -1.909   1.208  0.00  0.00           H+0
HETATM  104  H   UNK     0     -12.107   0.861   2.337  0.00  0.00           H+0
HETATM  105  H   UNK     0     -14.628  -0.796   1.595  0.00  0.00           H+0
HETATM  106  H   UNK     0     -14.116   1.981   2.692  0.00  0.00           H+0
HETATM  107  H   UNK     0     -16.460   2.153   1.656  0.00  0.00           H+0
HETATM  108  H   UNK     0     -16.510   1.533   3.346  0.00  0.00           H+0
HETATM  109  H   UNK     0     -18.034   0.321   1.952  0.00  0.00           H+0
HETATM  110  H   UNK     0     -16.683  -0.790   2.433  0.00  0.00           H+0
HETATM  111  H   UNK     0     -17.569   0.004  -0.285  0.00  0.00           H+0
HETATM  112  H   UNK     0     -16.468  -1.296   0.209  0.00  0.00           H+0
HETATM  113  H   UNK     0     -15.797   0.343  -0.070  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.883  -1.827   0.407  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.275  -1.197   1.872  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.593  -1.654  -0.529  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.014  -1.962  -1.505  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.755   0.117  -1.911  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.107   1.190  -2.912  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   66                                             
CONECT    3    2    4   67   68                                             
CONECT    4    3    5   69                                                  
CONECT    5    4    6   70                                                  
CONECT    6    5    7   71                                                  
CONECT    7    6    8   72                                                  
CONECT    8    7    9   73                                                  
CONECT    9    8   10   74                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   75   76                                             
CONECT   14   13   15   60   77                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   56   78                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   36   79                                             
CONECT   19   18   20   22   80                                             
CONECT   20   19   21   81   82                                             
CONECT   21   20   83                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   34   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   33                                                  
CONECT   27   26   28   86                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   87                                                       
CONECT   30   28   31   88                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   89                                                       
CONECT   33   31   23   26                                                  
CONECT   34   23   35   36   90                                             
CONECT   35   34   91                                                       
CONECT   36   34   37   18   92                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   95                                                  
CONECT   43   42   44   96                                                  
CONECT   44   43   45   97   98                                             
CONECT   45   44   46   47   99                                             
CONECT   46   45  100                                                       
CONECT   47   45   48  101                                                  
CONECT   48   47   49  102                                                  
CONECT   49   48   50  103                                                  
CONECT   50   49   51  104                                                  
CONECT   51   50   52  105                                                  
CONECT   52   51   53  106                                                  
CONECT   53   52   54  107  108                                             
CONECT   54   53   55  109  110                                             
CONECT   55   54  111  112  113                                             
CONECT   56   16   57   58  114                                             
CONECT   57   56  115                                                       
CONECT   58   56   59   60  116                                             
CONECT   59   58  117                                                       
CONECT   60   58   61   14  118                                             
CONECT   61   60  119                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   32                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   54                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   55                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   60                                                            
CONECT  119   61                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  244    0
END

RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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 46100  1  0
 47101  1  0
 48102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 52106  1  0
 53107  1  0
 53108  1  0
 54109  1  0
 54110  1  0
 55111  1  0
 55112  1  0
 55113  1  0
 56114  1  6
 57115  1  0
 58116  1  1
 59117  1  0
 60118  1  6
 61119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3'r,4'r,5'r,6'r)-5'-{[(2S,3R,4S,5R)-6-{[(2E,4E,6E)-deca-2,4,6-trienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoic acid	Generator

Chemical Formula

C₄₅H₅₈O₁₆

Average Mass

854.9430 Da

Monoisotopic Mass

854.37249 Da

IUPAC Name

(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6S)-6-{[(2E,4E,6E)-deca-2,4,6-trienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C=C\C(O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCC3=CC(O)=CC(O)=C23)O[C@H](CO)[C@H]1O[C@@H]1OC(COC(=O)\C=C\C=C\C=C\CCC)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H58O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h7-20,22-25,30,33-34,38-44,46-49,52-55H,3-6,21,26-28H2,1-2H3/b9-7+,10-8+,13-11+,14-12+,17-15+,20-16+,22-18+,23-19+/t30?,33-,34?,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1

InChI Key

JSBUKGAJQOVJAQ-FWXIESFESA-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
Gilmaniella	NPAtlas	8344877
Gilmaniella sp. FA4459	-	KNApSAcK

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	5.07	ALOGPS
logP	5.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	230.3 m³·mol⁻¹	ChemAxon
Polarizability	94.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008495

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoki M, Andoh T, Ueki T, Masuyoshi S, Sugawara K, Oki T: BU-4794F, a new beta-1,3-glucan synthase inhibitor. J Antibiot (Tokyo). 1993 Jun;46(6):952-60. doi: 10.7164/antibiotics.46.952. [PubMed:8344877 ]

Showing NP-Card for BU-4794F (NP0022883)

MOL for NP0022883 (BU-4794F)

3D MOL for NP0022883 (BU-4794F)

3D SDF for NP0022883 (BU-4794F)

3D-SDF for NP0022883 (BU-4794F)

PDB for NP0022883 (BU-4794F)

3D PDB for NP0022883 (BU-4794F)

SMILES for NP0022883 (BU-4794F)

INCHI for NP0022883 (BU-4794F)

Structure for NP0022883 (BU-4794F)

3D Structure for NP0022883 (BU-4794F)