NP-MRD: Showing NP-Card for Kahalalide J (NP0083250)

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Record Information

Version

1.0

Created at

2022-04-29 04:17:40 UTC

Updated at

2022-04-29 04:17:41 UTC

NP-MRD ID

NP0083250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kahalalide J

Description

(2S)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2S,4R)-1-[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-3-carboxy-2-{[(3R)-1,3-dihydroxy-9-methyldecylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}hexanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Kahalalide J is found in Elysia rufescens. Based on a literature review very few articles have been published on (2S)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2S,4R)-1-[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-3-carboxy-2-{[(3R)-1,3-dihydroxy-9-methyldecylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}hexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206172D          

 88 90  0  0  1  0            999 V2000
   19.2662   -8.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

182184  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292206172D          

 88 90  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0083250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCC[C@@H](O)CC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H94N10O17/c1-35(2)18-10-7-15-23-40(74)30-50(76)63-46(31-51(77)78)56(82)67-45(28-39-21-13-9-14-22-39)55(81)68-48(34-73)58(84)70-52(37(5)6)60(86)71-32-41(75)29-49(71)59(85)69-47(33-72)57(83)65-43(26-36(3)4)53(79)66-44(27-38-19-11-8-12-20-38)54(80)64-42(61(87)88)24-16-17-25-62/h8-9,11-14,19-22,35-37,40-49,52,72-75H,7,10,15-18,23-34,62H2,1-6H3,(H,63,76)(H,64,80)(H,65,83)(H,66,79)(H,67,82)(H,68,81)(H,69,85)(H,70,84)(H,77,78)(H,87,88)/t40-,41-,42+,43-,44+,45+,46-,47+,48+,49+,52-/m1/s1

> <INCHI_KEY>
BDIMJXXNMCZHLK-YNONTVLZSA-N

> <FORMULA>
C61H94N10O17

> <MOLECULAR_WEIGHT>
1239.476

> <EXACT_MASS>
1238.679841607

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
131.89443025450157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-3-carboxy-2-[(3R)-3-hydroxy-9-methyldecanamido]propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.059279832369095

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.023014558030768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4135448721893704

> <JCHEM_PKA_STRONGEST_BASIC>
10.177081089950459

> <JCHEM_POLAR_SURFACE_AREA>
434.6499999999999

> <JCHEM_REFRACTIVITY>
318.5675000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-3-carboxy-2-[(3R)-3-hydroxy-9-methyldecanamido]propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanoic 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  N   UNK     0      35.964 -16.704   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      36.263 -18.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.792 -18.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.438 -16.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.308 -15.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.490 -14.424   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.257 -13.501   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      38.905 -13.817   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      39.087 -12.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.503 -11.681   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      41.736 -12.603   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      40.685 -10.151   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      42.100  -9.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.282  -8.015   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      41.049  -7.093   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      43.698  -7.408   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      43.880  -5.879   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.295  -5.272   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      46.528  -6.195   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      45.477  -3.743   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      46.893  -3.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.075  -1.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.490  -1.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.672   0.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.088   1.136   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      50.270   2.665   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      48.126  -4.059   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      49.541  -3.452   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      47.944  -5.588   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      42.647  -4.957   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.829  -3.428   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.595  -2.505   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.778  -0.976   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.193  -0.369   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.426  -1.292   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.244  -2.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.333 -10.467   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.749  -9.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.982 -10.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.931  -8.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.854 -11.365   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      36.439 -11.972   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      38.544 -19.741   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      34.566 -16.058   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      34.426 -14.525   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      33.307 -16.946   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      31.909 -16.301   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      30.651 -17.189   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.791 -18.722   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      29.253 -16.543   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.113 -15.009   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      30.371 -14.121   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      27.995 -17.431   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      26.596 -16.785   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      26.457 -15.251   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      25.338 -17.673   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      23.940 -17.027   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      22.682 -17.915   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.822 -19.449   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      21.284 -17.269   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.144 -15.736   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.402 -14.848   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.262 -13.314   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      23.800 -15.493   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0      20.026 -18.157   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      18.627 -17.511   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      18.488 -15.978   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      17.369 -18.399   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.971 -17.754   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.713 -18.641   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.315 -17.996   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.056 -18.884   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.658 -18.238   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.400 -19.126   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.744 -19.368   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.862 -16.946   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      15.831 -16.220   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      25.478 -19.206   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      26.876 -19.852   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      28.134 -18.964   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      29.532 -19.610   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      29.672 -21.144   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      28.414 -22.032   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      27.016 -21.386   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      33.447 -18.480   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      34.845 -19.126   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      32.189 -19.368   0.000  0.00  0.00           C+0
CONECT    1    2    5   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   13   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    9   42                                                       
CONECT   42   41                                                            
CONECT   43    3                                                            
CONECT   44    1   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   86                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   79                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   78                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   69                                                            
CONECT   79   56   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   80                                                       
CONECT   86   46   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

View in JSmol

Synonyms

Value

Source

(2S)-6-Amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2S,4R)-1-[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-3-carboxy-2-{[(3R)-1,3-dihydroxy-9-methyldecylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}hexanoate

Generator

Chemical Formula

C₆₁H₉₄N₁₀O₁₇

Average Mass

1239.4760 Da

Monoisotopic Mass

1238.67984 Da

IUPAC Name

(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-3-carboxy-2-[(3R)-3-hydroxy-9-methyldecanamido]propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]hexanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC[C@@H](O)CC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Identifier

InChI=1S/C61H94N10O17/c1-35(2)18-10-7-15-23-40(74)30-50(76)63-46(31-51(77)78)56(82)67-45(28-39-21-13-9-14-22-39)55(81)68-48(34-73)58(84)70-52(37(5)6)60(86)71-32-41(75)29-49(71)59(85)69-47(33-72)57(83)65-43(26-36(3)4)53(79)66-44(27-38-19-11-8-12-20-38)54(80)64-42(61(87)88)24-16-17-25-62/h8-9,11-14,19-22,35-37,40-49,52,72-75H,7,10,15-18,23-34,62H2,1-6H3,(H,63,76)(H,64,80)(H,65,83)(H,66,79)(H,67,82)(H,68,81)(H,69,85)(H,70,84)(H,77,78)(H,87,88)/t40-,41-,42+,43-,44+,45+,46-,47+,48+,49+,52-/m1/s1

InChI Key

BDIMJXXNMCZHLK-YNONTVLZSA-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
Elysia rufescens	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Medium-chain fatty acid
N-acylpyrrolidine
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.6	ALOGPS
logP	-3.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	434.65 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	318.57 m³·mol⁻¹	ChemAxon
Polarizability	131.89 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162844203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kahalalide J (NP0083250)

MOL for NP0083250 (Kahalalide J)

3D MOL for NP0083250 (Kahalalide J)

3D SDF for NP0083250 (Kahalalide J)

3D-SDF for NP0083250 (Kahalalide J)

PDB for NP0083250 (Kahalalide J)

3D PDB for NP0083250 (Kahalalide J)

SMILES for NP0083250 (Kahalalide J)

INCHI for NP0083250 (Kahalalide J)

Structure for NP0083250 (Kahalalide J)

3D Structure for NP0083250 (Kahalalide J)