NP-MRD: Showing NP-Card for Kavaratamide A (NP0332591)

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Record Information

Version

2.0

Created at

2024-02-29 04:00:49 UTC

Updated at

2024-09-03 04:19:43 UTC

NP-MRD ID

NP0332591

Natural Product DOI

https://doi.org/10.57994/1851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kavaratamide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02292404002D          

 43 43  0  0  1  0            999 V2000
    8.1059   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   -9.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1072   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8217   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -8.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651   -9.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9651   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940   -9.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   -8.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8230   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374   -8.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2519   -9.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2519   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809   -9.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4345   -8.7657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6061   -7.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3907   -7.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9930   -7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9866   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8070   -9.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5741  -10.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3546  -10.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8230   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   -7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  2  0  0  0  0
 21 40  2  0  0  0  0
 20 41  1  1  0  0  0
 17 42  2  0  0  0  0
 11 43  2  0  0  0  0
M  END


  Mrv2104 02292404002D          

 43 43  0  0  1  0            999 V2000
    8.1059   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   -9.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1072   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8217   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -8.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651   -9.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9651   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940   -9.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   -8.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8230   -9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374   -8.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2519   -9.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2519   -9.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5374  -10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809   -9.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4345   -8.7657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6061   -7.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3907   -7.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9930   -7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9866   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8070   -9.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5741  -10.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3546  -10.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9664   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8230   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   -7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6796   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  2  0  0  0  0
 21 40  2  0  0  0  0
 20 41  1  1  0  0  0
 17 42  2  0  0  0  0
 11 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1[C@@H](C(C)C)C(OC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N3O8/c1-11-12-13-14-15-16-23(36)17-25(37)33-27(19(2)3)30(39)34(9)22(8)32(41)43-29(21(6)7)31(40)35-26(38)18-24(42-10)28(35)20(4)5/h18-23,27-29,36H,11-17H2,1-10H3,(H,33,37)/t22-,23-,27-,28-,29-/m0/s1

> <INCHI_KEY>
QONOYMMVBCKOMK-FIEACUGQSA-N

> <FORMULA>
C32H55N3O8

> <MOLECULAR_WEIGHT>
609.805

> <EXACT_MASS>
609.398915743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.22724483988266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-methoxy-5-oxo-2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl (2S)-2-[(2S)-2-[(3S)-3-hydroxydecanamido]-N,3-dimethylbutanamido]propanoate

> <JCHEM_LOGP>
4.008756248666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.714666948779858

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.498231222037084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5959347137922932

> <JCHEM_POLAR_SURFACE_AREA>
142.54999999999998

> <JCHEM_REFRACTIVITY>
164.00070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-isopropyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl (2S)-2-[(2S)-2-[(3S)-3-hydroxydecanamido]-N,3-dimethylbutanamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-FEB-24         0                                  
HETATM    1  C   UNK     0      15.131 -16.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.465 -16.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.798 -16.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.132 -16.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.466 -16.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.799 -16.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.133 -16.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.467 -16.989   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.467 -18.529   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.800 -16.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.134 -16.989   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      28.468 -16.219   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      29.801 -16.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.801 -18.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.135 -19.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.468 -19.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.135 -16.219   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      32.469 -16.989   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      32.469 -18.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.803 -16.219   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.136 -16.989   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.470 -16.219   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.804 -16.989   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.804 -18.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.137 -19.299   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.470 -19.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.137 -16.219   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      40.471 -16.989   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      41.878 -16.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.198 -14.856   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.663 -14.380   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.054 -13.826   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.908 -17.507   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      44.440 -17.346   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      45.345 -18.592   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.138 -18.841   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.632 -18.521   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      39.862 -19.854   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      39.137 -14.679   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      35.136 -18.529   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      33.803 -14.679   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      31.135 -14.679   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      27.134 -18.529   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   41                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   39                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   28   38                                                  
CONECT   38   37                                                            
CONECT   39   27                                                            
CONECT   40   21                                                            
CONECT   41   20                                                            
CONECT   42   17                                                            
CONECT   43   11                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₅N₃O₈

Average Mass

609.8050 Da

Monoisotopic Mass

609.39892 Da

IUPAC Name

(2S)-1-[(2S)-3-methoxy-5-oxo-2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl (2S)-2-[(2S)-2-[(3S)-3-hydroxydecanamido]-N,3-dimethylbutanamido]propanoate

Traditional Name

(2S)-1-[(2S)-2-isopropyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl (2S)-2-[(2S)-2-[(3S)-3-hydroxydecanamido]-N,3-dimethylbutanamido]propanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1[C@@H](C(C)C)C(OC)=CC1=O

InChI Identifier

InChI=1S/C32H55N3O8/c1-11-12-13-14-15-16-23(36)17-25(37)33-27(19(2)3)30(39)34(9)22(8)32(41)43-29(21(6)7)31(40)35-26(38)18-24(42-10)28(35)20(4)5/h18-23,27-29,36H,11-17H2,1-10H3,(H,33,37)/t22-,23-,27-,28-,29-/m0/s1

InChI Key

QONOYMMVBCKOMK-FIEACUGQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-02-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-02-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 126 MHz, CDCL3, experimental)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-02-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-02-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-02-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.15991521, CDCl₃, simulated)	b2ryu@ucsd.edu	University of California San Diego, Scripps Institution of Oceanography	Byeol Ryu	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
bouillonii		Not Available

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	4.01	ChemAxon
pKa (Strongest Acidic)	10.5	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.55 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	164 m³·mol⁻¹	ChemAxon
Polarizability	69.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Kavaratamide A (NP0332591)

MOL for NP0332591 (Kavaratamide A)

3D MOL for NP0332591 (Kavaratamide A)

3D SDF for NP0332591 (Kavaratamide A)

3D-SDF for NP0332591 (Kavaratamide A)

PDB for NP0332591 (Kavaratamide A)

3D PDB for NP0332591 (Kavaratamide A)

SMILES for NP0332591 (Kavaratamide A)

INCHI for NP0332591 (Kavaratamide A)

Structure for NP0332591 (Kavaratamide A)

3D Structure for NP0332591 (Kavaratamide A)