NP-MRD: Showing NP-Card for Formicamycin E (NP0016593)

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Record Information

Version

2.0

Created at

2021-01-06 01:31:56 UTC

Updated at

2021-07-15 17:23:08 UTC

NP-MRD ID

NP0016593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formicamycin E

Provided By

NPAtlas

Description

Formicamycin E is found in Streptomyces formicae. Based on a literature review very few articles have been published on Formicamycin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104153D          

 68 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104153D          

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    2.8398   -0.4290    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.4607   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -2.8002   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5881   -5.0902   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4820   -0.1895   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5276   -0.3638    4.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8081   -0.8261    4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7076   -6.7011   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -5.6038   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)[C@]3(O[H])C(=O)C4=C(C(Cl)=C(OC([H])([H])[H])C([H])=C4C4=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(Cl)=C4C([H])([H])[H])C([H])([H])[C@]3([H])C(C2=C1Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H27Cl3O8/c1-11-20(16(39-4)10-18(41-6)24(11)31)12-7-17(40-5)25(32)13-8-19-29(2,3)23-22(14(34)9-15(35)26(23)33)28(37)30(19,38)27(36)21(12)13/h7,9-10,19,34-35,38H,8H2,1-6H3/t19-,30-/m1/s1

> <INCHI_KEY>
ITMXZWXSZNBZAO-HZAQMHFWSA-N

> <FORMULA>
C30H27Cl3O8

> <MOLECULAR_WEIGHT>
621.89

> <EXACT_MASS>
620.0771509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
62.28085232122553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,11aR)-1,10-dichloro-4-(3-chloro-4,6-dimethoxy-2-methylphenyl)-5a,7,9-trihydroxy-2-methoxy-11,11-dimethyl-5,5a,6,11,11a,12-hexahydrotetracene-5,6-dione

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
7.122419676

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.699786481865587

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.159032018706367

> <JCHEM_PKA_STRONGEST_BASIC>
-4.405444585819496

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
155.91199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,11aR)-1,10-dichloro-4-(3-chloro-4,6-dimethoxy-2-methylphenyl)-5a,7,9-trihydroxy-2-methoxy-11,11-dimethyl-11a,12-dihydrotetracene-5,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
    5.9075    3.0260    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.5469    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.5649    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.9629    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1879   -2.8002   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4820   -0.1895   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3943   -2.4606   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3226   -0.8791   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.6664   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  1  0
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  9 10  2  0
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 33 36  1  0
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  8 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40  3  1  0
 17  9  1  0
 36 20  1  0
 37 16  1  0
 32 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
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 35 62  1  0
 36 63  1  1
 37 64  1  0
 37 65  1  0
 39 66  1  0
 39 67  1  0
 39 68  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       5.907   3.026   2.414  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.645   2.547   1.112  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.718   1.565   0.836  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959   0.963   1.821  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.033  -0.019   1.538  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.293  -0.599   2.538  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.473  -0.197   3.872  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840  -0.429   0.235  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.879  -1.461  -0.131  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.188  -2.800  -0.205  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.245  -3.742  -0.566  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.588  -5.090  -0.631  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.855  -5.609  -0.353  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.037  -3.373  -0.865  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.289  -4.510  -1.331  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -0.384  -2.044  -0.802  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.560  -1.115  -0.442  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.159   0.278  -0.377  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.005   1.190  -0.635  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.239   0.598  -0.006  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.153   1.062   1.333  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.687   1.728  -0.816  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.922   2.287  -1.620  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.064   2.174  -0.645  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.415   3.491  -0.834  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.494   4.443  -1.170  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.758   3.827  -0.667  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.678   2.867  -0.327  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.999   3.272  -0.177  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.276   1.556  -0.147  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -6.573   0.449   0.286  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      -3.957   1.168  -0.300  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.614  -0.241  -0.092  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.300  -0.681   1.209  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.329  -1.018  -1.205  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.162  -0.581  -0.044  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.752  -1.558  -1.125  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.601   0.175  -0.756  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.482  -0.190  -2.199  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.526   1.159  -0.453  0.00  0.00           C+0
HETATM   41 Cl   UNK     0       5.489   1.918  -1.730  0.00  0.00          Cl+0
HETATM   42  H   UNK     0       4.937   3.427   2.805  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.685   3.814   2.345  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.250   2.212   3.093  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.147   1.321   2.844  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.528  -0.364   4.215  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.189   0.870   3.951  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.808  -0.826   4.508  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.206  -3.112   0.031  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.708  -6.701  -0.120  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.446  -5.604  -1.298  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.410  -5.098   0.435  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.431   1.736   1.401  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.537   4.298  -1.284  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.008   4.878  -0.824  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.319   4.203  -0.299  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.587   0.189   1.833  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.517  -1.205   1.839  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.071  -1.434   1.058  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.763  -1.958  -0.850  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.682  -1.220  -2.070  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.182  -0.416  -1.635  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.970  -1.135   0.916  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.660  -1.075  -2.126  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.394  -2.461  -1.127  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.630   0.720  -2.822  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.323  -0.879  -2.458  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.489  -0.666  -2.405  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   46   47   48                                             
CONECT    8    5    9   38                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   50   51   52                                             
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18    9                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   36                                             
CONECT   21   20   53                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   54                                                       
CONECT   27   25   28   55                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   56                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   24                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33   57   58   59                                             
CONECT   35   33   60   61   62                                             
CONECT   36   33   37   20   63                                             
CONECT   37   36   16   64   65                                             
CONECT   38    8   39   40                                                  
CONECT   39   38   66   67   68                                             
CONECT   40   38   41    3                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   21                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   37                                                            
CONECT   66   39                                                            
CONECT   67   39                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 39 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₇Cl₃O₈

Average Mass

621.8900 Da

Monoisotopic Mass

620.07715 Da

IUPAC Name

(5aR,11aR)-1,10-dichloro-4-(3-chloro-4,6-dimethoxy-2-methylphenyl)-5a,7,9-trihydroxy-2-methoxy-11,11-dimethyl-5,5a,6,11,11a,12-hexahydrotetracene-5,6-dione

Traditional Name

(5aR,11aR)-1,10-dichloro-4-(3-chloro-4,6-dimethoxy-2-methylphenyl)-5a,7,9-trihydroxy-2-methoxy-11,11-dimethyl-11a,12-dihydrotetracene-5,6-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(Cl)C(C)=C1C1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O)[C@H](C2)C(C)(C)C2=C(C(O)=CC(O)=C2Cl)C1=O

InChI Identifier

InChI=1S/C30H27Cl3O8/c1-11-20(16(39-4)10-18(41-6)24(11)31)12-7-17(40-5)25(32)13-8-19-29(2,3)23-22(14(34)9-15(35)26(23)33)28(37)30(19,38)27(36)21(12)13/h7,9-10,19,34-35,38H,8H2,1-6H3/t19-,30-/m1/s1

InChI Key

ITMXZWXSZNBZAO-HZAQMHFWSA-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
Streptomyces formicae	NPAtlas	28507698

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	5.74	ALOGPS
logP	7.12	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.91 m³·mol⁻¹	ChemAxon
Polarizability	62.28 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA028445

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Formicamycin E (NP0016593)

MOL for NP0016593 (Formicamycin E)

3D MOL for NP0016593 (Formicamycin E)

3D SDF for NP0016593 (Formicamycin E)

3D-SDF for NP0016593 (Formicamycin E)

PDB for NP0016593 (Formicamycin E)

3D PDB for NP0016593 (Formicamycin E)

SMILES for NP0016593 (Formicamycin E)

INCHI for NP0016593 (Formicamycin E)

Structure for NP0016593 (Formicamycin E)

3D Structure for NP0016593 (Formicamycin E)