NP-MRD: Showing NP-Card for psammaplysin K (NP0037136)

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Record Information

Version

2.0

Created at

2021-06-20 20:07:45 UTC

Updated at

2021-06-30 00:09:10 UTC

NP-MRD ID

NP0037136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psammaplysin K

Provided By

JEOL Database JEOL Logo

Description

Psammaplysin K belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. psammaplysin K is found in Aplysinella strongylata. psammaplysin K was first documented in 2012 (Mudianta, I. W., et al.). Based on a literature review very few articles have been published on Psammaplysin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122073D          

 51 53  0  0  0  0            999 V2000
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   -2.5261    2.2626    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.9038    1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.8857    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7816    0.4683    1.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7428    1.6737    1.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8223    2.7460    3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.6064    2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3328    2.6112    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2781   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122073D          

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   -2.5261    2.2626    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5428   -0.0839   -4.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.9477    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.2519    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 32 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
  4  5  1  0  0  0  0
  7 12  1  6  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  2  0  0  0  0
  7 32  1  0  0  0  0
 21 22  1  0  0  0  0
 10  9  2  0  0  0  0
 22 30  2  0  0  0  0
 15 17  1  0  0  0  0
 30 29  1  0  0  0  0
  9  8  1  0  0  0  0
 29 26  2  0  0  0  0
 18 19  1  0  0  0  0
 26 25  1  0  0  0  0
 10  3  1  0  0  0  0
 25 23  2  0  0  0  0
 23 22  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 26 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
  7  6  1  0  0  0  0
 27 48  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 32 50  1  1  0  0  0
  9 39  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 33 51  1  0  0  0  0
 29 49  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=O)C([H])=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H18Br4N2O7/c1-30-16-13(23)7-20(32-9-14(16)24)18(28)15(26-33-20)19(29)25-3-2-4-31-17-11(21)5-10(8-27)6-12(17)22/h5-6,8-9,18,28H,2-4,7H2,1H3,(H,25,29)/t18-,20-/m0/s1

> <INCHI_KEY>
VUEMVYYBSDUKIQ-ICSRJNTNSA-N

> <FORMULA>
C20H18Br4N2O7

> <MOLECULAR_WEIGHT>
717.987

> <EXACT_MASS>
713.784753

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11044033200674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.732014373

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.511642924953058

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.735804701264724

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5824067555615215

> <JCHEM_POLAR_SURFACE_AREA>
115.67999999999999

> <JCHEM_REFRACTIVITY>
134.9884

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.6274    3.3811    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.2626    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.9038    1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.8857    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0947   -0.0813 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.4683    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.6737    1.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8962    2.3230    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    2.7460    3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.6064    2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    3.3524    4.3213 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6112    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2781   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.5233   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.9468   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.4138   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.0519   -3.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.3890   -4.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.1164   -4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -1.4599   -4.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -1.1071   -3.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.4361   -3.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.6783   -2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.9469   -2.0997 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.0043   -3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.0728   -3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -2.4048   -3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -3.5118   -3.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.8158   -3.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.4967   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.2497   -4.3691 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.2553    0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5222   -0.0591    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    3.6061    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    3.1498   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    4.2680    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1262    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.1869    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2672    4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.5033   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.8706   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    0.5563   -3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.5812   -3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -1.5471   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -2.5369   -4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.9255   -5.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -3.9704   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.6086   -4.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.0839   -4.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.9477    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.2519    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
 14 15  1  0
 17 18  1  0
 10 11  1  0
 32 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 13 12  1  0
  4  5  1  0
  7 12  1  6
 32 33  1  0
 20 21  1  0
 15 16  2  0
  7 32  1  0
 21 22  1  0
 10  9  2  0
 22 30  2  0
 15 17  1  0
 30 29  1  0
  9  8  1  0
 29 26  2  0
 18 19  1  0
 26 25  1  0
 10  3  1  0
 25 23  2  0
 23 22  1  0
  7  8  1  0
 23 24  1  0
 30 31  1  0
  3  4  2  0
 26 27  1  0
 19 20  1  0
 27 28  2  0
  7  6  1  0
 27 48  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 32 50  1  1
  9 39  1  0
  6 37  1  0
  6 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 51  1  0
 29 49  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.627   3.381   0.805  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.526   2.263   1.689  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.194   1.904   1.876  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.886   1.167  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -1.688  -0.095  -0.081  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.782   0.468   1.215  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.743   1.674   1.150  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.896   2.323   2.418  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.822   2.746   3.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.506   2.606   2.960  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.609   3.352   4.321  0.00  0.00          Br+0
HETATM   12  O   UNK     0       1.333   2.611   0.119  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.000   2.278  -1.086  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.993   1.523  -0.738  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.970   0.947  -1.722  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.986   0.414  -1.304  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.571   1.052  -3.029  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.254   0.389  -4.113  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.977  -1.116  -4.165  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.504  -1.460  -4.392  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.753  -1.107  -3.220  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.429  -1.436  -3.358  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.038  -2.678  -2.907  0.00  0.00           C+0
HETATM   24 Br   UNK     0       1.121  -3.947  -2.100  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -1.391  -3.004  -3.018  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.285  -2.073  -3.553  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.719  -2.405  -3.665  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.150  -3.512  -3.369  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.840  -0.816  -3.967  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.484  -0.497  -3.857  0.00  0.00           C+0
HETATM   31 Br   UNK     0       0.059   1.250  -4.369  0.00  0.00          Br+0
HETATM   32  C   UNK     0       3.164   1.255   0.717  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.522  -0.059   1.097  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.689   3.606   0.670  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.200   3.150  -0.177  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.142   4.268   1.225  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.956  -0.126   2.120  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.991  -0.187   0.359  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.214   3.267   4.007  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.674   1.503  -3.202  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.936   0.871  -5.043  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.330   0.556  -3.993  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.315  -1.581  -3.231  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.569  -1.547  -4.981  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.421  -2.537  -4.580  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.126  -0.926  -5.271  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.758  -3.970  -2.674  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.386  -1.609  -4.037  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.543  -0.084  -4.358  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.921   1.948   1.105  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.384  -0.252   0.671  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37   38                                             
CONECT    7   12   32    8    6                                             
CONECT    8    9    7                                                       
CONECT    9   10    8   39                                                  
CONECT   10   11    9    3                                                  
CONECT   11   10                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12                                                       
CONECT   14   15   32   13                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   18   15   40                                                  
CONECT   18   17   19   41   42                                             
CONECT   19   18   20   43   44                                             
CONECT   20   21   19   45   46                                             
CONECT   21   20   22                                                       
CONECT   22   21   30   23                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   47                                                  
CONECT   26   29   25   27                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27                                                            
CONECT   29   30   26   49                                                  
CONECT   30   22   29   31                                                  
CONECT   31   30                                                            
CONECT   32   14   33    7   50                                             
CONECT   33   32   51                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    9                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -2.6274    3.3811    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.2626    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.9038    1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.8857    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0947   -0.0813 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.4683    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.6737    1.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8962    2.3230    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    2.7460    3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.6064    2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    3.3524    4.3213 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6112    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2781   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.5233   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.9468   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.4138   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.0519   -3.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.3890   -4.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.1164   -4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -1.4599   -4.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -1.1071   -3.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.4361   -3.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.6783   -2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.9469   -2.0997 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.0043   -3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.0728   -3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -2.4048   -3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -3.5118   -3.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.8158   -3.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.4967   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.2497   -4.3691 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.2553    0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5222   -0.0591    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    3.6061    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    3.1498   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    4.2680    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1262    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.1869    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2672    4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.5033   -3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.8706   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    0.5563   -3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.5812   -3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -1.5471   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -2.5369   -4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.9255   -5.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -3.9704   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.6086   -4.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.0839   -4.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.9477    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.2519    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
 14 15  1  0
 17 18  1  0
 10 11  1  0
 32 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 13 12  1  0
  4  5  1  0
  7 12  1  6
 32 33  1  0
 20 21  1  0
 15 16  2  0
  7 32  1  0
 21 22  1  0
 10  9  2  0
 22 30  2  0
 15 17  1  0
 30 29  1  0
  9  8  1  0
 29 26  2  0
 18 19  1  0
 26 25  1  0
 10  3  1  0
 25 23  2  0
 23 22  1  0
  7  8  1  0
 23 24  1  0
 30 31  1  0
  3  4  2  0
 26 27  1  0
 19 20  1  0
 27 28  2  0
  7  6  1  0
 27 48  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 32 50  1  1
  9 39  1  0
  6 37  1  0
  6 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 51  1  0
 29 49  1  0
 25 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈Br₄N₂O₇

Average Mass

717.9870 Da

Monoisotopic Mass

713.78475 Da

IUPAC Name

(4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Traditional Name

(4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=O)C([H])=C1Br

InChI Identifier

InChI=1S/C20H18Br4N2O7/c1-30-16-13(23)7-20(32-9-14(16)24)18(28)15(26-33-20)19(29)25-3-2-4-31-17-11(21)5-10(8-27)6-12(17)22/h5-6,8-9,18,28H,2-4,7H2,1H3,(H,25,29)/t18-,20-/m0/s1

InChI Key

VUEMVYYBSDUKIQ-ICSRJNTNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysinella strongylata	JEOL database	Mudianta, I. W., et al, J. Nat. Prod. 75, 2132 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl-aldehyde
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Carboxamide group
Oxime ether
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Bromoalkene
Haloalkene
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.42	ALOGPS
logP	3.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	52.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71461526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mudianta, I. W., et al. (2012). Mudianta, I. W., et al, J. Nat. Prod. 75, 2132 (2012). J. Nat. Prod..

Showing NP-Card for psammaplysin K (NP0037136)

MOL for NP0037136 (psammaplysin K)

3D MOL for NP0037136 (psammaplysin K)

3D SDF for NP0037136 (psammaplysin K)

3D-SDF for NP0037136 (psammaplysin K)

PDB for NP0037136 (psammaplysin K)

3D PDB for NP0037136 (psammaplysin K)

SMILES for NP0037136 (psammaplysin K)

INCHI for NP0037136 (psammaplysin K)

Structure for NP0037136 (psammaplysin K)

3D Structure for NP0037136 (psammaplysin K)