NP-MRD: Showing NP-Card for C-CTX 1 (NP0085126)

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Record Information

Version

2.0

Created at

2022-04-29 05:44:04 UTC

Updated at

2022-04-29 05:44:04 UTC

NP-MRD ID

NP0085126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-CTX 1

Description

C-CTX 1 is found in Caranx latus .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207442D          

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M  END


  Mrv1652304292207442D          

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M  END
> <DATABASE_ID>
NP0085126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3([H])O[C@]4([H])CC=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])C[C@H](O)[C@]%11(C)O[C@]%12([H])CC[C@]%13([H])O[C@](O)(CO)CC[C@@]%13(C)O[C@@]%12(C)C[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=CC[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])C[C@@]1([H])OCC[C@H](O)C[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1

> <INCHI_KEY>
WFCQOYJANLJDGJ-VIAABRQGSA-N

> <FORMULA>
C62H92O19

> <MOLECULAR_WEIGHT>
1141.399

> <EXACT_MASS>
1140.623280742

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
130.94826073098827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,8R,10S,13R,15S,17R,21S,23S,25R,27S,29R,33S,35R,37R,38S,40R,42R,44S,46R,48S,49S,51R,54S,56S,59R,61S,63R,65S,67R,69S)-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.0^{3,35}.0^{8,33}.0^{10,29}.0^{13,27}.0^{15,25}.0^{17,23}.0^{40,69}.0^{44,67}.0^{46,65}.0^{49,63}.0^{51,61}.0^{54,59}]heptaconta-5,11,31-triene-21,37,48,56-tetrol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.299867114999997

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.476856688627024

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.297787712908972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7560475256625088

> <JCHEM_POLAR_SURFACE_AREA>
230.36999999999995

> <JCHEM_REFRACTIVITY>
291.1067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,8R,10S,13R,15S,17R,21S,23S,25R,27S,29R,33S,35R,37R,38S,40R,42R,44S,46R,48S,49S,51R,54S,56S,59R,61S,63R,65S,67R,69S)-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.0^{3,35}.0^{8,33}.0^{10,29}.0^{13,27}.0^{15,25}.0^{17,23}.0^{40,69}.0^{44,67}.0^{46,65}.0^{49,63}.0^{51,61}.0^{54,59}]heptaconta-5,11,31-triene-21,37,48,56-tetrol

> <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      -8.114 -14.707   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.937 -13.714   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.532 -14.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.163 -13.637   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -5.394 -12.711   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -3.862 -12.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.404 -11.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.246 -12.648   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.212 -12.154   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.369 -13.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.738 -12.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.143 -13.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.527 -14.584   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.052 -14.370   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.283 -15.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.098 -13.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.563 -13.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.991 -14.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.714 -15.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.394 -16.956   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.892 -17.313   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.547 -18.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.084 -18.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.939 -19.888   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.397 -19.394   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.778 -20.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.794 -18.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.304 -19.219   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.136 -17.923   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.668 -17.765   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.081 -16.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.573 -15.898   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.760 -14.369   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      27.072 -13.563   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.800 -12.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.977 -11.054   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.426 -11.576   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.689 -10.059   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      30.966 -11.572   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      31.732 -10.236   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      29.697 -13.092   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.666 -12.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.520 -14.085   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      27.421 -15.164   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      29.015 -15.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.183 -16.840   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.415 -14.882   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.651 -16.997   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      27.174 -15.549   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      26.238 -18.481   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      23.145 -19.214   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0      24.746 -18.865   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.904 -19.881   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.559 -20.393   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      25.855 -21.225   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.247 -21.200   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      22.833 -19.406   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      21.799 -20.677   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      22.183 -22.169   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0      20.783 -21.835   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      17.620 -21.090   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0      19.273 -21.534   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      20.288 -20.376   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0      18.591 -22.915   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.132 -23.409   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.031 -24.946   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.752 -22.727   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      16.954 -21.046   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0      15.257 -21.269   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      14.402 -19.988   0.000  0.00  0.00           H+0
HETATM   71  O   UNK     0      13.720 -21.369   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0      12.007 -18.692   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      12.865 -20.088   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.289 -21.516   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.361 -20.416   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      11.003 -21.914   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      10.166 -19.445   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0      10.088 -16.140   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0      10.181 -17.905   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      11.562 -18.586   0.000  0.00  0.00           H+0
HETATM   81  O   UNK     0       8.642 -17.851   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0       8.789 -15.616   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       7.497 -16.821   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0       6.006 -16.436   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0       6.571 -18.051   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.046 -18.266   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       3.816 -17.339   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0       5.309 -15.911   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0       3.601 -15.814   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0       2.895 -14.446   0.000  0.00  0.00           H+0
HETATM   91  O   UNK     0       2.062 -15.857   0.000  0.00  0.00           O+0
HETATM   92  H   UNK     0       2.600 -14.096   0.000  0.00  0.00           H+0
HETATM   93  C   UNK     0       1.068 -14.680   0.000  0.00  0.00           C+0
HETATM   94  H   UNK     0       0.655 -16.164   0.000  0.00  0.00           H+0
HETATM   95  C   UNK     0      -0.390 -15.174   0.000  0.00  0.00           C+0
HETATM   96  H   UNK     0      -0.089 -13.664   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0      -1.547 -14.159   0.000  0.00  0.00           C+0
HETATM   98  H   UNK     0      -1.849 -15.669   0.000  0.00  0.00           H+0
HETATM   99  O   UNK     0      -3.006 -14.653   0.000  0.00  0.00           O+0
HETATM  100  H   UNK     0      -2.705 -13.143   0.000  0.00  0.00           H+0
HETATM  101  O   UNK     0      -4.855 -10.950   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      -6.395 -10.992   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -7.321 -12.223   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  103                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   99                                             
CONECT    5    4                                                            
CONECT    6    4    7  100  101                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   96   97                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   92   93                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   88   89                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   82   83                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   78   79                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   72   73                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   68   69                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   61   62                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   57   58                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   51   52                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   47   48                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   42   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   43                                                       
CONECT   42   34                                                            
CONECT   43   34   41   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   48                                                       
CONECT   47   32                                                            
CONECT   48   32   46   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   52                                                       
CONECT   51   30                                                            
CONECT   52   30   50   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   58                                                       
CONECT   57   28                                                            
CONECT   58   28   56   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   62                                                       
CONECT   61   26                                                            
CONECT   62   26   60   63   64                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   69                                                       
CONECT   68   24                                                            
CONECT   69   24   67   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   73                                                       
CONECT   72   22                                                            
CONECT   73   22   71   74   75                                             
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   79                                                       
CONECT   78   20                                                            
CONECT   79   20   77   80   81                                             
CONECT   80   79                                                            
CONECT   81   79   83                                                       
CONECT   82   15                                                            
CONECT   83   15   81   84   85                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   89                                                       
CONECT   88   13                                                            
CONECT   89   13   87   90   91                                             
CONECT   90   89                                                            
CONECT   91   89   93                                                       
CONECT   92   10                                                            
CONECT   93   10   91   94   95                                             
CONECT   94   93                                                            
CONECT   95   93   97                                                       
CONECT   96    8                                                            
CONECT   97    8   95   98   99                                             
CONECT   98   97                                                            
CONECT   99   97    4                                                       
CONECT  100    6                                                            
CONECT  101    6  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102    2                                                       
MASTER        0    0    0    0    0    0    0    0  103    0  232    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₂O₁₉

Average Mass

1141.3990 Da

Monoisotopic Mass

1140.62328 Da

IUPAC Name

(1R,3S,8R,10S,13R,15S,17R,21S,23S,25R,27S,29R,33S,35R,37R,38S,40R,42R,44S,46R,48S,49S,51R,54S,56S,59R,61S,63R,65S,67R,69S)-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.0^{3,35}.0^{8,33}.0^{10,29}.0^{13,27}.0^{15,25}.0^{17,23}.0^{40,69}.0^{44,67}.0^{46,65}.0^{49,63}.0^{51,61}.0^{54,59}]heptaconta-5,11,31-triene-21,37,48,56-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3([H])O[C@]4([H])CC=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])C[C@H](O)[C@]%11(C)O[C@]%12([H])CC[C@]%13([H])O[C@](O)(CO)CC[C@@]%13(C)O[C@@]%12(C)C[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=CC[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])C[C@@]1([H])OCC[C@H](O)C[C@]1([H])O2

InChI Identifier

InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1

InChI Key

WFCQOYJANLJDGJ-VIAABRQGSA-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
Caranx latus	-	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	2.32	ALOGPS
logP	2.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	230.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	291.11 m³·mol⁻¹	ChemAxon
Polarizability	130.95 Å³	ChemAxon
Number of Rings	14	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 C-CTX 1 (NP0085126)

MOL for NP0085126 (C-CTX 1)

3D MOL for NP0085126 (C-CTX 1)

3D SDF for NP0085126 (C-CTX 1)

3D-SDF for NP0085126 (C-CTX 1)

PDB for NP0085126 (C-CTX 1)

3D PDB for NP0085126 (C-CTX 1)

SMILES for NP0085126 (C-CTX 1)

INCHI for NP0085126 (C-CTX 1)

Structure for NP0085126 (C-CTX 1)

3D Structure for NP0085126 (C-CTX 1)