NP-MRD: Showing NP-Card for Amphidinolide F (NP0061653)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:11 UTC

Updated at

2022-04-28 06:24:12 UTC

NP-MRD ID

NP0061653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amphidinolide F

Description

(1R,2S,6R,7S,9R,10S,11R,13E,15R,16S,19S,23S)-10,11,16-trihydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]Heptacos-13-ene-4,18,21-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Amphidinolide F is found in Amphidinium sp. Based on a literature review very few articles have been published on (1R,2S,6R,7S,9R,10S,11R,13E,15R,16S,19S,23S)-10,11,16-trihydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]Heptacos-13-ene-4,18,21-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 44 46  0  0  1  0            999 V2000
    0.1194   -1.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0781   -0.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6848    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.1554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0838    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    0.5872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8609    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    0.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8450    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2786   -0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 11 43  1  6  0  0  0
  3 44  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282208242D          

 44 46  0  0  1  0            999 V2000
    0.1194   -1.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0781   -0.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6848    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.1554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0838    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    0.5872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2628    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    0.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8450    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    0.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -1.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6554   -1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -2.2537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6713   -2.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0731   -1.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.8191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4613   -2.5224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6592   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -1.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2945   -1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783   -3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -4.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 29 33  1  6  0  0  0
 30 34  1  1  0  0  0
 24 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 11 43  1  6  0  0  0
  3 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@H]2O[C@@H]1CC(=O)O[C@@H](\C=C\C=C(C)C)[C@H]1CC[C@@H](CC(=O)C[C@H](C)C(=O)C[C@H](O)[C@H](C)\C(C)=C\C(=C)[C@@H](O)[C@@H]2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O9/c1-19(2)9-8-10-29-30-12-11-26(42-30)16-25(36)14-21(4)27(37)17-28(38)24(7)20(3)13-23(6)34(40)35(41)32-15-22(5)31(43-32)18-33(39)44-29/h8-10,13,21-22,24,26,28-32,34-35,38,40-41H,6,11-12,14-18H2,1-5,7H3/b10-8+,20-13+/t21-,22-,24+,26-,28-,29-,30+,31+,32+,34+,35+/m0/s1

> <INCHI_KEY>
VLOUARUYJFXXNO-OMFWLBFCSA-N

> <FORMULA>
C35H52O9

> <MOLECULAR_WEIGHT>
616.792

> <EXACT_MASS>
616.361133254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.78915099332573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,7S,9R,10S,11R,13E,15R,16S,19S,23S)-10,11,16-trihydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,26,27-trioxatricyclo[21.2.1.1^{6,9}]heptacos-13-ene-4,18,21-trione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.899914875000003

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.290590195539636

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.982295463390951

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9237595816343944

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
169.0866

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S,9R,10S,11R,13E,15R,16S,19S,23S)-10,11,16-trihydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,26,27-trioxatricyclo[21.2.1.1^{6,9}]heptacos-13-ene-4,18,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       0.223  -2.180   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.690  -1.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.012  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.278   1.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.248   1.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.339   2.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.729   1.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.574   0.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.364   2.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.756   3.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.480   1.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.957   1.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.074   0.472   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.714  -1.025   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.551   0.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.911   2.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.667  -0.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.144   0.285   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.504   1.782   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.260  -0.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.900  -2.273   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.423  -2.710   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.063  -4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.586  -4.644   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.470  -3.583   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.993  -4.020   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.633  -5.517   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.876  -2.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.400  -3.396   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.594  -4.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.097  -4.348   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.806  -2.772   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.283  -2.335   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.183  -6.131   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.226  -6.141   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.343  -7.201   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.983  -8.699   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.506  -9.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.146 -10.633   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.389  -8.075   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.574  -4.743   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.634  -3.627   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.120  -0.401   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.532  -0.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   29                                                       
CONECT   34   30                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   23   42                                                       
CONECT   42   41   21                                                       
CONECT   43   11                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₉

Average Mass

616.7920 Da

Monoisotopic Mass

616.36113 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H]2O[C@@H]1CC(=O)O[C@@H](\C=C\C=C(C)C)[C@H]1CC[C@@H](CC(=O)C[C@H](C)C(=O)C[C@H](O)[C@H](C)\C(C)=C\C(=C)[C@@H](O)[C@@H]2O)O1

InChI Identifier

InChI=1S/C35H52O9/c1-19(2)9-8-10-29-30-12-11-26(42-30)16-25(36)14-21(4)27(37)17-28(38)24(7)20(3)13-23(6)34(40)35(41)32-15-22(5)31(43-32)18-33(39)44-29/h8-10,13,21-22,24,26,28-32,34-35,38,40-41H,6,11-12,14-18H2,1-5,7H3/b10-8+,20-13+/t21-,22-,24+,26-,28-,29-,30+,31+,32+,34+,35+/m0/s1

InChI Key

VLOUARUYJFXXNO-OMFWLBFCSA-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
Amphidinium sp.	Protozoa	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tetrahydrofuran
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.61	ALOGPS
logP	3.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	169.09 m³·mol⁻¹	ChemAxon
Polarizability	68.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162910355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Amphidinolide F (NP0061653)

MOL for NP0061653 (Amphidinolide F)

3D MOL for NP0061653 (Amphidinolide F)

3D SDF for NP0061653 (Amphidinolide F)

3D-SDF for NP0061653 (Amphidinolide F)

PDB for NP0061653 (Amphidinolide F)

3D PDB for NP0061653 (Amphidinolide F)

SMILES for NP0061653 (Amphidinolide F)

INCHI for NP0061653 (Amphidinolide F)

Structure for NP0061653 (Amphidinolide F)

3D Structure for NP0061653 (Amphidinolide F)