NP-MRD: Showing NP-Card for Agaveside F (NP0084580)

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Record Information

Version

1.0

Created at

2022-04-29 05:16:51 UTC

Updated at

2022-04-29 05:16:51 UTC

NP-MRD ID

NP0084580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agaveside F

Description

Agaveside F is found in Agave americana .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207162D          

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M  END

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M  END


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M  END
> <DATABASE_ID>
NP0084580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-,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-,63+,64+,65+,66+,67-,68-/m1/s1

> <INCHI_KEY>
JNWOJVVOILIUQX-VKTXDLKISA-N

> <FORMULA>
C68H110O35

> <MOLECULAR_WEIGHT>
1487.593

> <EXACT_MASS>
1486.682765242

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
154.25844225759855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-3.9591831036666627

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.001439055468703

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613003780867045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68548516906617

> <JCHEM_POLAR_SURFACE_AREA>
528.8900000000002

> <JCHEM_REFRACTIVITY>
336.4085999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <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  C   UNK     0       8.315   2.424   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   1.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792  -0.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887  -1.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.255  -0.624   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       9.505  -2.143   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.006   0.896   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.382   0.205   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      10.374   1.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.606   3.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.469   0.520   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.013   1.961   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.532   2.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.508   1.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.028   1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.965  -0.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.445  -0.671   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.778  -0.856   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       5.946   1.038   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.255  -0.338   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.717  -0.427   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.563  -1.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.026  -1.803   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.180  -0.517   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       0.642  -0.606   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.204   0.681   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.741   0.591   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.587   1.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.125   1.788   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.816   0.412   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.971   3.075   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.508   2.985   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.280   4.451   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.126   5.738   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.663   5.648   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.510   6.935   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.818   8.311   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.047   6.845   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.893   8.132   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.738   5.469   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.276   5.380   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.122   6.666   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.431   8.043   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.277   9.329   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.586  10.705   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.432  11.992   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.814   9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.660  10.526   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.505   7.864   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -16.043   7.774   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -16.889   9.061   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.198  10.437   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -17.044  11.724   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.353  13.100   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.581  11.634   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -19.428  12.921   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -18.736  14.297   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -17.199  14.387   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -16.508  15.763   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.970  15.852   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -17.354  17.049   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -16.663  18.426   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -18.891  16.960   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -19.738  18.247   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -19.583  15.584   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -21.120  15.494   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -19.273  10.258   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -20.810  10.169   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -18.426   8.971   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -19.117   7.595   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -20.655   7.506   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -21.346   6.130   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -22.883   6.040   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -23.575   4.664   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -23.730   7.327   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -25.267   7.237   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -23.038   8.703   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -23.885   9.990   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -21.501   8.792   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -21.751  10.312   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -13.659   6.577   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -14.350   5.201   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -15.888   5.111   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -16.734   6.398   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -18.271   6.308   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -18.962   4.932   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -20.500   4.843   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -18.116   3.646   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -18.807   2.269   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -16.579   3.735   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -15.733   2.448   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -8.892   4.183   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -9.583   2.806   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -11.121   2.717   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -7.355   4.272   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -2.742   4.541   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -2.051   5.917   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -0.514   6.006   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -1.896   3.254   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       0.487   2.057   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       2.025   2.146   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       2.871   0.859   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       3.562   2.236   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       4.408   0.949   0.000  0.00  0.00           C+0
HETATM  106  H   UNK     0       4.319   2.486   0.000  0.00  0.00           H+0
HETATM  107  C   UNK     0       5.100   2.325   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       6.637   2.415   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       7.328   3.791   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7  108                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   11    5                                                       
CONECT   19    3                                                            
CONECT   20    3   21   22  105                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26  103                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28  101                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30  100                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   97                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   96                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   93                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   82                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   82                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   70                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   68                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   58   67                                                  
CONECT   67   66                                                            
CONECT   68   56   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   52   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   80                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   72   81                                                  
CONECT   81   80                                                            
CONECT   82   50   43   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   91                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   84   92                                                  
CONECT   92   91                                                            
CONECT   93   41   94   96                                                  
CONECT   94   93   95                                                       
CONECT   95   94                                                            
CONECT   96   93   36                                                       
CONECT   97   34   98  100                                                  
CONECT   98   97   99                                                       
CONECT   99   98                                                            
CONECT  100   97   29                                                       
CONECT  101   27  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102   24  104  105                                             
CONECT  104  103                                                            
CONECT  105  103   20  106  107                                             
CONECT  106  105                                                            
CONECT  107  105  108                                                       
CONECT  108  107    2  109                                                  
CONECT  109  108                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  242    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₁₁₀O₃₅

Average Mass

1487.5930 Da

Monoisotopic Mass

1486.68277 Da

IUPAC Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-,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-,63+,64+,65+,66+,67-,68-/m1/s1

InChI Key

JNWOJVVOILIUQX-VKTXDLKISA-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
Agave americana	Plant	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	-0.38	ALOGPS
logP	-4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	528.89 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	336.41 m³·mol⁻¹	ChemAxon
Polarizability	154.26 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Agaveside F (NP0084580)

MOL for NP0084580 (Agaveside F)

3D MOL for NP0084580 (Agaveside F)

3D SDF for NP0084580 (Agaveside F)

3D-SDF for NP0084580 (Agaveside F)

PDB for NP0084580 (Agaveside F)

3D PDB for NP0084580 (Agaveside F)

SMILES for NP0084580 (Agaveside F)

INCHI for NP0084580 (Agaveside F)

Structure for NP0084580 (Agaveside F)

3D Structure for NP0084580 (Agaveside F)