NP-MRD: Showing NP-Card for 19-hydroxyceratinamide A (NP0043666)

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Record Information

Version

1.0

Created at

2021-06-21 01:00:29 UTC

Updated at

2021-06-30 00:19:29 UTC

NP-MRD ID

NP0043666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-hydroxyceratinamide A

Provided By

JEOL Database JEOL Logo

Description

19-hydroxyceratinamide A is found in Suberea sp. It was first documented in 2013 (Lee, Y. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

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  Mrv1652306212103003D          

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    1.6611    0.1624   -0.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    0.5061   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 33  1  0  0  0  0
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  8  9  1  0  0  0  0
 19 18  1  0  0  0  0
 33 26  2  0  0  0  0
 18 17  1  0  0  0  0
  7  6  1  0  0  0  0
 17 15  1  0  0  0  0
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  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
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 36 37  1  0  0  0  0
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  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
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  1 40  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([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])C([H])([H])N([H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Br4N3O8/c1-34-18-14(25)7-22(36-9-15(18)26)20(32)17(29-37-22)21(33)28-3-2-4-35-19-12(23)5-11(6-13(19)24)16(31)8-27-10-30/h5-6,9-10,16,20,31-32H,2-4,7-8H2,1H3,(H,27,30)(H,28,33)/t16-,20+,22+/m1/s1

> <INCHI_KEY>
ACLQABYEWNXQAA-BUVFEPMLSA-N

> <FORMULA>
C22H23Br4N3O8

> <MOLECULAR_WEIGHT>
777.055

> <EXACT_MASS>
772.821867

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
56.80722677407101

> <JCHEM_BIOAVAILABILITY>
1

> <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-[(1S)-1-hydroxy-2-formamidoethyl]phenoxy}propyl)-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.285093417333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.396224316914278

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.733921585224579

> <JCHEM_PKA_STRONGEST_BASIC>
-1.036644556367063

> <JCHEM_POLAR_SURFACE_AREA>
147.94

> <JCHEM_REFRACTIVITY>
147.7936

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-8,10-dibromo-N-(3-{2,6-dibromo-4-[(1S)-1-hydroxy-2-formamidoethyl]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

 60 62  0  0  0  0  0  0  0  0999 V2000
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    0.7047    0.6600   -4.9244 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0549    2.9573    0.2278 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    1.1167   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2593   -1.0319    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -2.5423    1.7813 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.1624   -0.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    0.5061   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1256    0.2161   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.6942    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    0.7116    5.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.0002    4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.7153    4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.7216    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.9347    3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8267   -1.5746   -3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -3.6714   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.1509   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.9572   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    1.3478   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 22 34  2  0
 22 21  1  0
  6  4  1  0
 21 20  1  0
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 20 19  1  0
  8  9  1  0
 19 18  1  0
 33 26  2  0
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  7  6  1  0
 17 15  1  0
 26 25  1  0
 15 16  2  0
 25 23  2  0
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  3 10  1  0
 26 27  1  0
  9 10  2  0
 13 12  1  0
  7 12  1  1
  7 36  1  0
 36 14  1  0
 27 29  1  0
 10 11  1  0
  7  8  1  0
  3  2  1  0
 29 30  1  0
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 36 37  1  0
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 23 22  1  0
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 23 24  1  0
 31 32  2  0
  4  3  2  0
 31 57  1  0
  6 41  1  0
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 33 58  1  0
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 27 52  1  6
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  1 38  1  0
  1 39  1  0
  1 40  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.426  -2.710  -5.191  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.845  -1.785  -4.180  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.156  -1.603  -3.220  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.106  -2.320  -2.078  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -1.289  -3.577  -1.779  0.00  0.00          Br+0
HETATM    6  C   UNK     0       1.074  -2.321  -0.923  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.139  -1.222  -0.802  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.948  -1.145  -1.989  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.390  -0.480  -3.042  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.157  -0.591  -3.569  0.00  0.00           C+0
HETATM   11 Br   UNK     0       0.705   0.660  -4.924  0.00  0.00          Br+0
HETATM   12  O   UNK     0       3.022  -1.665   0.282  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.588  -1.074   1.497  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.845  -0.075   1.148  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.196   0.850   2.132  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.966   1.999   1.786  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.873   0.264   3.330  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.039   0.916   4.314  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.396   0.381   4.312  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.240   0.841   3.120  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.696   0.305   1.908  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.640   0.202   0.919  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.912   1.272   0.059  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -2.055   2.957   0.228  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -3.816   1.117  -0.998  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.451  -0.114  -1.226  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.392  -0.265  -2.407  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.334  -1.308  -2.156  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.643  -0.435  -3.752  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.838  -1.642  -3.848  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.396  -2.869  -4.067  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.600  -3.070  -4.159  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.160  -1.186  -0.370  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.259  -1.032   0.689  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -2.894  -2.542   1.781  0.00  0.00          Br+0
HETATM   36  C   UNK     0       1.661   0.162  -0.311  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.357   0.506  -0.728  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.448  -2.342  -5.739  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.250  -2.822  -5.902  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.210  -3.694  -4.763  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.602  -3.286  -0.961  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.508  -2.342   0.019  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.126   0.216  -3.435  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.174  -0.694   3.481  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.498   0.712   5.287  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.047   2.000   4.159  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.371  -0.715   4.338  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.891   0.722   5.229  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.242   1.935   3.071  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.273   0.501   3.273  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.018   1.957  -1.660  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.991   0.652  -2.473  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.328  -1.916  -2.925  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.970   0.411  -3.932  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.375  -0.468  -4.567  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.827  -1.575  -3.747  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.644  -3.671  -4.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.637  -2.151  -0.540  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.352   0.957  -0.615  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.123   1.348  -0.282  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3   10    2    4                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4                                                            
CONECT    6    4    7   41   42                                             
CONECT    7    6   12   36    8                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   43                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12                                                       
CONECT   14   15   13   36                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   18   15   44                                                  
CONECT   18   19   17   45   46                                             
CONECT   19   20   18   47   48                                             
CONECT   20   21   19   49   50                                             
CONECT   21   22   20                                                       
CONECT   22   34   21   23                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   51                                                  
CONECT   26   33   25   27                                                  
CONECT   27   26   29   28   52                                             
CONECT   28   27   53                                                       
CONECT   29   27   30   54   55                                             
CONECT   30   29   31   56                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31                                                            
CONECT   33   34   26   58                                                  
CONECT   34   35   22   33                                                  
CONECT   35   34                                                            
CONECT   36    7   14   37   59                                             
CONECT   37   36   60                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    9                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   33                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -0.4258   -2.7102   -5.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -1.7853   -4.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.6033   -3.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -2.3198   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -3.5768   -1.7787 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -2.3212   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.2218   -0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9483   -1.1452   -1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.4799   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.5909   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.6600   -4.9244 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6648    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.0744    1.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.0747    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.8503    2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.9990    1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.2644    3.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.9161    4.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    0.3808    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    0.8407    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.3048    1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.2021    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.2719    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    2.9573    0.2278 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    1.1167   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -0.1136   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922   -0.2646   -2.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3344   -1.3077   -2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.4346   -3.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.6416   -3.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -2.8694   -4.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -3.0701   -4.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.1864   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.0319    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -2.5423    1.7813 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.1624   -0.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566    0.5061   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.3425   -5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.8217   -5.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -3.6943   -4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -3.2863   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -2.3419    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.2161   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.6942    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    0.7116    5.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.0002    4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.7153    4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.7216    5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.9347    3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.5010    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.9569   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.6523   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -1.9158   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.4109   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.4676   -4.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -1.5746   -3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -3.6714   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.1509   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.9572   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    1.3478   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 22 34  2  0
 22 21  1  0
  6  4  1  0
 21 20  1  0
 34 33  1  0
 20 19  1  0
  8  9  1  0
 19 18  1  0
 33 26  2  0
 18 17  1  0
  7  6  1  0
 17 15  1  0
 26 25  1  0
 15 16  2  0
 25 23  2  0
 15 14  1  0
 14 13  2  0
  3 10  1  0
 26 27  1  0
  9 10  2  0
 13 12  1  0
  7 12  1  1
  7 36  1  0
 36 14  1  0
 27 29  1  0
 10 11  1  0
  7  8  1  0
  3  2  1  0
 29 30  1  0
  4  5  1  0
 36 37  1  0
 30 31  1  0
  2  1  1  0
 23 22  1  0
 27 28  1  0
 23 24  1  0
 31 32  2  0
  4  3  2  0
 31 57  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 33 58  1  0
 25 51  1  0
 27 52  1  6
 29 54  1  0
 29 55  1  0
 30 56  1  0
 20 49  1  0
 20 50  1  0
 19 47  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
 17 44  1  0
 36 59  1  6
 37 60  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 28 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃Br₄N₃O₈

Average Mass

777.0550 Da

Monoisotopic Mass

772.82187 Da

IUPAC Name

(4S,5S)-8,10-dibromo-N-(3-{2,6-dibromo-4-[(1S)-1-hydroxy-2-formamidoethyl]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-[(1S)-1-hydroxy-2-formamidoethyl]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]O[C@@]([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])C([H])([H])N([H])C([H])=O

InChI Identifier

InChI=1S/C22H23Br4N3O8/c1-34-18-14(25)7-22(36-9-15(18)26)20(32)17(29-37-22)21(33)28-3-2-4-35-19-12(23)5-11(6-13(19)24)16(31)8-27-10-30/h5-6,9-10,16,20,31-32H,2-4,7-8H2,1H3,(H,27,30)(H,28,33)/t16-,20+,22+/m1/s1

InChI Key

ACLQABYEWNXQAA-BUVFEPMLSA-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
Suberea sp.	JEOL database	Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013)

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	3.4	ALOGPS
logP	2.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-1	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	10	ChemAxon
Refractivity	147.79 m³·mol⁻¹	ChemAxon
Polarizability	56.81 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

Not Available

References

General References

Lee, Y. -J., et al. (2013). Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013). J. Nat. Prod..

Showing NP-Card for 19-hydroxyceratinamide A (NP0043666)

MOL for NP0043666 (19-hydroxyceratinamide A)

3D MOL for NP0043666 (19-hydroxyceratinamide A)

3D SDF for NP0043666 (19-hydroxyceratinamide A)

3D-SDF for NP0043666 (19-hydroxyceratinamide A)

PDB for NP0043666 (19-hydroxyceratinamide A)

3D PDB for NP0043666 (19-hydroxyceratinamide A)

SMILES for NP0043666 (19-hydroxyceratinamide A)

INCHI for NP0043666 (19-hydroxyceratinamide A)

Structure for NP0043666 (19-hydroxyceratinamide A)

3D Structure for NP0043666 (19-hydroxyceratinamide A)