NP-MRD: Showing NP-Card for Fumigatoside F (NP0018729)

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Record Information

Version

2.0

Created at

2021-01-06 03:22:07 UTC

Updated at

2021-07-15 17:29:00 UTC

NP-MRD ID

NP0018729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumigatoside F

Provided By

NPAtlas

Description

Fumigatoside F is found in Aspergillus and Aspergillus fumigatus. Based on a literature review very few articles have been published on Fumigatoside F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

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     RDKit          3D

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    3.4172    1.2655    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2036    2.8646 H   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  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6  2  1  0  0  0  0
 13  8  1  0  0  0  0
 30 21  1  0  0  0  0
 14  4  1  0  0  0  0
 29 24  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  6  0  0  0
  3 36  1  0  0  0  0
  4 37  1  6  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  6  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N1C([H])=NC2=C([H])C([H])=C([H])C([H])=C2C1=O)C([H])([H])[C@]1(O[H])C2=C([H])C([H])=C([H])C([H])=C2N2C(=O)[C@@]([H])(N([H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O5/c1-12-18(27)26-16-9-5-3-7-14(16)22(31,21(26)24-12)10-17(20(29)30)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24,31H,10H2,1H3,(H,29,30)/t12-,17+,21-,22-/m0/s1

> <INCHI_KEY>
WCYXOSYIQMJQDP-TYTLQBBQSA-N

> <FORMULA>
C22H20N4O5

> <MOLECULAR_WEIGHT>
420.425

> <EXACT_MASS>
420.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.05225315145405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.9682429925944607

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.935460560459049

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2842201318766002

> <JCHEM_PKA_STRONGEST_BASIC>
5.194404263042546

> <JCHEM_POLAR_SURFACE_AREA>
122.54000000000002

> <JCHEM_REFRACTIVITY>
110.3628

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.9959   -3.5325   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.0780   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8622   -1.7690   -1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.3677   -1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5508   -0.2617    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.3526    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -1.6376    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    0.9147    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.7310    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.8604    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    3.1406    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.3088   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    1.1763   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    0.1074   -1.6021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4056    0.6124   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.0535   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8875   -1.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7741   -2.2382   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.6124   -3.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -3.0303   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.0191   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.9400   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.7465   -0.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.6457    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.4891    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    2.3415    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3799    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.5595    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.6787    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.1521    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -1.0199    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -3.7882    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -4.0775   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -3.8765   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -1.6131   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.0491   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.2248   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.5275    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    3.5093    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    4.0191    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    2.5932   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.0651   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.6764   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.7535   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.4969   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.3827   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.0204   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    3.2457    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    2.9566    3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.2655    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2036    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6  2  1  0
 13  8  1  0
 30 21  1  0
 14  4  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  4 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 20 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.996  -3.533  -0.080  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.837  -2.078  -0.338  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.862  -1.769  -1.369  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.674  -0.368  -1.194  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.551  -0.262   0.280  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.240  -1.353   0.840  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.325  -1.638   2.057  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.776   0.915   0.521  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.766   1.731   1.622  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.978   2.860   1.644  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.211   3.141   0.542  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.232   2.309  -0.557  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.996   1.176  -0.625  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.252   0.107  -1.602  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.406   0.612  -2.893  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.346  -1.054  -1.635  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.072  -0.888  -1.995  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.774  -2.238  -2.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.291  -2.612  -3.063  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.845  -3.030  -0.879  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.861  -0.019  -1.119  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.658   0.940  -1.645  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.424   1.746  -0.889  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.443   1.646   0.453  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.243   2.489   1.225  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.225   2.341   2.605  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.431   1.380   3.196  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.649   0.560   2.394  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.643   0.679   1.021  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.852  -0.152   0.215  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.139  -1.020   0.785  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.123  -3.788   0.992  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.152  -4.077  -0.547  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.917  -3.877  -0.633  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.787  -1.613  -0.651  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.269  -2.049  -2.276  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.460   0.225  -1.613  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.363   1.528   2.500  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.977   3.509   2.534  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.406   4.019   0.550  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.391   2.593  -1.417  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.237  -0.065  -3.586  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.487  -1.676  -0.692  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.780  -1.754  -2.438  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.155  -0.497  -3.016  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.737  -3.383  -0.507  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.641   1.020  -2.732  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.868   3.246   0.761  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.815   2.957   3.260  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.417   1.266   4.272  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.019  -0.204   2.865  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    6   35                                             
CONECT    3    2    4   36                                                  
CONECT    4    3    5   14   37                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7    2                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16    4                                             
CONECT   15   14   42                                                       
CONECT   16   14   17   43   44                                             
CONECT   17   16   18   21   45                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   46                                                       
CONECT   21   17   22   30                                                  
CONECT   22   21   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   50                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   21                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

RDKit          3D

51 55  0  0  0  0  0  0  0  0999 V2000
   -3.9959   -3.5325   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.0780   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8622   -1.7690   -1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.3677   -1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5508   -0.2617    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.3526    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -1.6376    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    0.9147    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.7310    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.8604    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    3.1406    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.3088   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    1.1763   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    0.1074   -1.6021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4056    0.6124   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.0535   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8875   -1.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7741   -2.2382   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.6124   -3.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -3.0303   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.0191   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.9400   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.7465   -0.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.6457    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.4891    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    2.3415    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3799    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.5595    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.6787    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.1521    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -1.0199    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -3.7882    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -4.0775   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -3.8765   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -1.6131   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.0491   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.2248   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.5275    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    3.5093    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    4.0191    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    2.5932   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.0651   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.6764   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.7535   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.4969   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.3827   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.0204   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    3.2457    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    2.9566    3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.2655    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2036    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6  2  1  0
 13  8  1  0
 30 21  1  0
 14  4  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  4 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 20 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-3-[(2S,9S,9AS)-9-hydroxy-2-methyl-3-oxo-1H,2H,3H,9H,9ah-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoate	Generator

Chemical Formula

C₂₂H₂₀N₄O₅

Average Mass

420.4250 Da

Monoisotopic Mass

420.14337 Da

IUPAC Name

(2R)-3-[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

Traditional Name

(2R)-3-[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@@H](N1C=NC2=CC=CC=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C22H20N4O5/c1-12-18(27)26-16-9-5-3-7-14(16)22(31,21(26)24-12)10-17(20(29)30)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24,31H,10H2,1H3,(H,29,30)/t12-,17+,21-,22-/m0/s1

InChI Key

WCYXOSYIQMJQDP-TYTLQBBQSA-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
Aspergillus	NPAtlas	30231470
Aspergillus fumigatus	LOTUS Database	35616633

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	0.02	ALOGPS
logP	-0.97	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	5.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.36 m³·mol⁻¹	ChemAxon
Polarizability	41.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027967

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68016392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fumigatoside F (NP0018729)

MOL for NP0018729 (Fumigatoside F)

3D MOL for NP0018729 (Fumigatoside F)

3D SDF for NP0018729 (Fumigatoside F)

3D-SDF for NP0018729 (Fumigatoside F)

PDB for NP0018729 (Fumigatoside F)

3D PDB for NP0018729 (Fumigatoside F)

SMILES for NP0018729 (Fumigatoside F)

INCHI for NP0018729 (Fumigatoside F)

Structure for NP0018729 (Fumigatoside F)

3D Structure for NP0018729 (Fumigatoside F)