NP-MRD: Showing NP-Card for Brevetoxin B4a (NP0085216)

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Record Information

Version

1.0

Created at

2022-04-29 05:47:58 UTC

Updated at

2022-04-29 05:47:59 UTC

NP-MRD ID

NP0085216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brevetoxin B4a

Description

Brevetoxin B4a is found in Perna canaliculus .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207482D          

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M  END


  Mrv1652304292207482D          

102112  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0085216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](NC(=O)CCCCCCCCCCCCC)C(O)=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/t39-,41?,42-,43+,44-,45+,46+,47+,48+,49-,50+,51-,52+,53-,54+,55-,56-,57-,60-,61-,63+,64-,65+,66+,67+,87?/m1/s1

> <INCHI_KEY>
KYAFYTFKYPFMOV-GMTCHZTCSA-N

> <FORMULA>
C67H105NO18S

> <MOLECULAR_WEIGHT>
1244.63

> <EXACT_MASS>
1243.705236719

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
144.15463019299114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-tetradecanamidopropanoic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.952596654666663

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.424428484675339

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5925715696799903

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5489357868044675

> <JCHEM_POLAR_SURFACE_AREA>
242.52999999999994

> <JCHEM_REFRACTIVITY>
324.20919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-tetradecanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0     -20.412  -4.513   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -18.924  -4.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.835  -5.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.348  -4.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.259  -5.894   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.949  -3.317   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0     -15.550  -1.830   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0     -17.038  -2.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.639  -0.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.152  -0.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -14.753   1.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.266   1.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.093   3.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.789   3.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.962   5.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.336   3.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.516   4.689   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.986   4.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.588   6.349   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.100   6.747   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.701   8.235   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.214   8.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.214  10.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.125  11.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.585  11.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.496  10.173   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.838  10.943   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.171  10.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.505  10.943   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.839  10.173   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.172  10.943   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.506  10.173   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.840  10.943   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.173  10.173   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.173   8.633   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.840   7.863   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.507  10.943   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0      12.841  10.173   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0      14.174  10.943   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.508  10.173   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.508   8.633   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.842   7.863   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.174   7.863   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      16.842  10.943   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      18.175  10.173   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.509  10.943   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.843  10.173   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.176  10.943   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.510  10.173   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.844  10.943   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.178  10.173   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.511  10.943   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.845  10.173   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.179  10.943   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.512  10.173   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.846  10.943   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.180  10.173   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.513  10.943   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      18.175   8.633   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.841   8.633   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.506   8.633   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.172   7.863   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.172   6.323   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0       6.172   9.403   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0       4.839   8.633   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.839   7.093   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.505   7.863   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0       3.505   9.403   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0       2.171   8.633   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       2.171   7.093   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0       0.838   7.863   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      -1.919   9.584   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      -0.496   8.633   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0       0.838   9.403   0.000  0.00  0.00           H+0
HETATM   75  O   UNK     0      -1.585   7.544   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -5.436   9.571   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.125   7.544   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0      -2.536   8.967   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0      -3.524   6.057   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      -4.613   7.146   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0      -5.011   5.658   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.922   4.569   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -5.410   4.171   0.000  0.00  0.00           O+0
HETATM   84  H   UNK     0      -8.495   3.408   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0      -6.897   3.772   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -5.730   2.768   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -7.070   2.242   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -8.374   1.423   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      -8.805   3.212   0.000  0.00  0.00           H+0
HETATM   90  C   UNK     0      -9.827   1.931   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0     -11.357   2.104   0.000  0.00  0.00           H+0
HETATM   92  O   UNK     0     -10.647   0.627   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0     -11.812   2.052   0.000  0.00  0.00           H+0
HETATM   94  C   UNK     0     -12.177   0.455   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0     -11.172  -0.712   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0     -12.575  -1.033   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0     -13.664   0.056   0.000  0.00  0.00           H+0
HETATM   98  C   UNK     0     -14.063  -1.431   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -12.974  -2.520   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0     -14.462  -2.919   0.000  0.00  0.00           O+0
HETATM  101  H   UNK     0     -18.127  -1.140   0.000  0.00  0.00           H+0
HETATM  102  O   UNK     0     -18.526  -2.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  102                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8  100                                             
CONECT    7    6                                                            
CONECT    8    6    9  101  102                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   97   98                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   93   94                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   89   90                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   84   85                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   80   81                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   76   77                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   72   73                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   68   69                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   64   65                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   61                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   60                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   45                                                            
CONECT   60   38                                                            
CONECT   61   32   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62                                                            
CONECT   64   30                                                            
CONECT   65   30   62   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   69                                                       
CONECT   68   28                                                            
CONECT   69   28   67   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   73                                                       
CONECT   72   26                                                            
CONECT   73   26   71   74   75                                             
CONECT   74   73                                                            
CONECT   75   73   77                                                       
CONECT   76   22                                                            
CONECT   77   22   75   78   79                                             
CONECT   78   77                                                            
CONECT   79   77   81                                                       
CONECT   80   20                                                            
CONECT   81   20   79   82   83                                             
CONECT   82   81                                                            
CONECT   83   81   85                                                       
CONECT   84   18                                                            
CONECT   85   18   83   86   87                                             
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   90                                                       
CONECT   89   16                                                            
CONECT   90   16   88   91   92                                             
CONECT   91   90                                                            
CONECT   92   90   94                                                       
CONECT   93   12                                                            
CONECT   94   12   92   95   96                                             
CONECT   95   94                                                            
CONECT   96   94   98                                                       
CONECT   97   10                                                            
CONECT   98   10   96   99  100                                             
CONECT   99   98                                                            
CONECT  100   98    6                                                       
CONECT  101    8                                                            
CONECT  102    8    2                                                       
MASTER        0    0    0    0    0    0    0    0  102    0  224    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₁₀₅NO₁₈S

Average Mass

1244.6300 Da

Monoisotopic Mass

1243.70524 Da

IUPAC Name

(2R)-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-tetradecanamidopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](NC(=O)CCCCCCCCCCCCC)C(O)=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C[C@@]1([H])O2

InChI Identifier

InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/t39-,41?,42-,43+,44-,45+,46+,47+,48+,49-,50+,51-,52+,53-,54+,55-,56-,57-,60-,61-,63+,64-,65+,66+,67+,87?/m1/s1

InChI Key

KYAFYTFKYPFMOV-GMTCHZTCSA-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
Perna canaliculus	-	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	4.94	ALOGPS
logP	5.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	242.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	324.21 m³·mol⁻¹	ChemAxon
Polarizability	144.15 Å³	ChemAxon
Number of Rings	11	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

Not Available

References

General References

Not Available

Showing NP-Card for Brevetoxin B4a (NP0085216)

MOL for NP0085216 (Brevetoxin B4a)

3D MOL for NP0085216 (Brevetoxin B4a)

3D SDF for NP0085216 (Brevetoxin B4a)

3D-SDF for NP0085216 (Brevetoxin B4a)

PDB for NP0085216 (Brevetoxin B4a)

3D PDB for NP0085216 (Brevetoxin B4a)

SMILES for NP0085216 (Brevetoxin B4a)

INCHI for NP0085216 (Brevetoxin B4a)

Structure for NP0085216 (Brevetoxin B4a)

3D Structure for NP0085216 (Brevetoxin B4a)