NP-MRD: Showing NP-Card for psammaplysin M (NP0037139)

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Record Information

Version

2.0

Created at

2021-06-20 20:07:53 UTC

Updated at

2021-06-30 00:09:10 UTC

NP-MRD ID

NP0037139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psammaplysin M

Provided By

JEOL Database JEOL Logo

Description

Psammaplysin M 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 M is found in Aplysinella strongylata. psammaplysin M was first documented in 2012 (Mudianta, I. W., et al.). Based on a literature review very few articles have been published on Psammaplysin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122073D          

 63 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122073D          

 63 65  0  0  0  0            999 V2000
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 37 38  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  2  0  0  0  0
  7 37  1  0  0  0  0
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 10  9  2  0  0  0  0
 22 35  2  0  0  0  0
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  9  8  1  0  0  0  0
 34 26  2  0  0  0  0
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 10  3  1  0  0  0  0
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 33 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C2=NO[C@]3(OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C3([H])[H])[C@@]2([H])O[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Br4N3O8/c1-35-19-15(26)9-23(37-11-16(19)27)21(33)18(30-38-23)22(34)29-4-2-6-36-20-13(24)7-12(8-14(20)25)3-5-28-17(32)10-31/h7-8,11,21,31,33H,2-6,9-10H2,1H3,(H,28,32)(H,29,34)/t21-,23-/m0/s1

> <INCHI_KEY>
VIDWHCHUTOFDOF-GMAHTHKFSA-N

> <FORMULA>
C23H25Br4N3O8

> <MOLECULAR_WEIGHT>
791.082

> <EXACT_MASS>
786.837517

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
59.49440257873912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.435540226333333

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.271137540922826

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.731031674016387

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5435627297287677

> <JCHEM_POLAR_SURFACE_AREA>
147.94

> <JCHEM_REFRACTIVITY>
152.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-8,10-dibromo-N-(3-{2,6-dibromo-4-[2-(2-hydroxyacetamido)ethyl]phenoxy}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

 63 65  0  0  0  0  0  0  0  0999 V2000
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 37 14  1  0
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 13 12  1  0
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 33 60  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      -0.134   3.421   4.067  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.272   3.564   4.276  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.975   3.240   3.119  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.411   4.220   2.302  0.00  0.00           C+0
HETATM    5 Br   UNK     0       2.122   6.044   2.688  0.00  0.00          Br+0
HETATM    6  C   UNK     0       3.106   3.988   0.986  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.429   2.918   0.119  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.751   1.583   0.539  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.629   1.175   1.829  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.302   1.821   2.964  0.00  0.00           C+0
HETATM   11 Br   UNK     0       2.331   0.777   4.556  0.00  0.00          Br+0
HETATM   12  O   UNK     0       2.978   3.082  -1.229  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.031   2.552  -2.147  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.910   2.533  -1.497  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.356   1.975  -2.085  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.440   2.288  -1.614  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.159   1.081  -3.114  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.259   0.326  -3.671  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.640  -0.829  -2.750  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.053  -1.335  -3.021  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.425  -2.413  -2.142  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.757  -1.983  -0.880  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.977  -1.354  -0.601  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -6.351  -1.165  -1.902  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -5.254  -0.885   0.691  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335  -1.070   1.732  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.622  -0.544   3.118  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.675   0.575   3.573  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.821   1.788   2.787  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.884   2.181   1.852  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.853   1.557   1.619  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.245   3.488   1.135  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.260   3.929   0.216  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.155  -1.777   1.469  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.877  -2.244   0.180  0.00  0.00           C+0
HETATM   36 Br   UNK     0      -1.282  -3.251  -0.060  0.00  0.00          Br+0
HETATM   37  C   UNK     0       0.915   3.069  -0.107  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.460   4.415  -0.080  0.00  0.00           O+0
HETATM   39  H   UNK     0      -0.644   3.769   4.970  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.478   4.031   3.225  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.405   2.372   3.909  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.152   3.713   1.180  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.158   4.918   0.405  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.881   0.117   1.847  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.795   0.930  -3.434  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.952  -0.045  -4.654  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.103   1.011  -3.810  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.917  -1.647  -2.857  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.568  -0.507  -1.706  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.767  -0.507  -2.972  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.106  -1.734  -4.041  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.198  -0.383   0.889  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.657  -0.183   3.170  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.556  -1.382   3.824  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.916   0.848   4.607  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.632   0.241   3.556  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.640   2.364   2.939  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.380   4.271   1.887  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.191   3.352   0.600  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.203   3.213  -0.462  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.445  -1.962   2.273  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.322   2.452   0.570  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.523   4.391  -0.034  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   42   43                                             
CONECT    7   12   37    8    6                                             
CONECT    8    9    7                                                       
CONECT    9   10    8   44                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12                                                       
CONECT   14   37   13   15                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   19   17   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   21   19   50   51                                             
CONECT   21   20   22                                                       
CONECT   22   21   35   23                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   52                                                  
CONECT   26   34   25   27                                                  
CONECT   27   26   28   53   54                                             
CONECT   28   27   29   55   56                                             
CONECT   29   28   30   57                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33   58   59                                             
CONECT   33   32   60                                                       
CONECT   34   35   26   61                                                  
CONECT   35   22   34   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38    7   62                                             
CONECT   38   37   63                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
   -0.1342    3.4210    4.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.5640    4.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    3.2398    3.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    4.2196    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    6.0437    2.6881 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    3.9879    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.9179    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7507    1.5826    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.1752    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.8213    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.7772    4.5556 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    3.0818   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    2.5518   -2.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.5330   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.9748   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    2.2883   -1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.0811   -3.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    0.3263   -3.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.8291   -2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -1.3354   -3.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.4134   -2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.9831   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.3536   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -1.1649   -1.9019 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.8853    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -1.0703    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -0.5437    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    0.5749    3.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    1.7884    2.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    2.1809    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.5566    1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    3.4879    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    3.9285    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.7772    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -2.2442    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -3.2512   -0.0599 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    3.0692   -0.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4598    4.4150   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    3.7692    4.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    4.0312    3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    2.3724    3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    3.7130    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.9183    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1168    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.9303   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.0445   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.0109   -3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -1.6468   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.5069   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -0.5070   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.7344   -4.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -0.3825    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569   -0.1826    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -1.3818    3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.8484    4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.2412    3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.3635    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    4.2714    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    3.3522    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    3.2127   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -1.9623    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    2.4518    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    4.3915   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 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
 37 38  1  0
 20 21  1  0
 15 16  2  0
  7 37  1  0
 21 22  1  0
 10  9  2  0
 22 35  2  0
 15 17  1  0
 35 34  1  0
  9  8  1  0
 34 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
 35 36  1  0
  3  4  2  0
 26 27  1  0
 27 28  1  0
 19 20  1  0
  7  6  1  0
  4  6  1  0
 14 15  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 17 18  1  0
 32 33  1  0
 10 11  1  0
 30 31  2  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 37 62  1  1
  9 44  1  0
  6 42  1  0
  6 43  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 38 63  1  0
 34 61  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅Br₄N₃O₈

Average Mass

791.0820 Da

Monoisotopic Mass

786.83752 Da

IUPAC Name

(4S,5S)-8,10-dibromo-N-(3-{2,6-dibromo-4-[2-(2-hydroxyacetamido)ethyl]phenoxy}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-[2-(2-hydroxyacetamido)ethyl]phenoxy}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]OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C2=NO[C@]3(OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C3([H])[H])[C@@]2([H])O[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C23H25Br4N3O8/c1-35-19-15(26)9-23(37-11-16(19)27)21(33)18(30-38-23)22(34)29-4-2-6-36-20-13(24)7-12(8-14(20)25)3-5-28-17(32)10-31/h7-8,11,21,31,33H,2-6,9-10H2,1H3,(H,28,32)(H,29,34)/t21-,23-/m0/s1

InChI Key

VIDWHCHUTOFDOF-GMAHTHKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Carboxamide group
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Vinyl halide
Haloalkene
Vinyl bromide
Oxacycle
Carboxylic acid derivative
Ether
Azacycle
Bromoalkene
Primary alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	3.91	ALOGPS
logP	2.44	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.78 m³·mol⁻¹	ChemAxon
Polarizability	59.49 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28647671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71459808

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 M (NP0037139)

MOL for NP0037139 (psammaplysin M)

3D MOL for NP0037139 (psammaplysin M)

3D SDF for NP0037139 (psammaplysin M)

3D-SDF for NP0037139 (psammaplysin M)

PDB for NP0037139 (psammaplysin M)

3D PDB for NP0037139 (psammaplysin M)

SMILES for NP0037139 (psammaplysin M)

INCHI for NP0037139 (psammaplysin M)

Structure for NP0037139 (psammaplysin M)

3D Structure for NP0037139 (psammaplysin M)