NP-MRD: Showing NP-Card for Epi-aculin A (NP0014735)

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Record Information

Version

2.0

Created at

2021-01-05 23:49:34 UTC

Updated at

2021-07-15 17:18:05 UTC

NP-MRD ID

NP0014735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epi-aculin A

Provided By

NPAtlas

Description

Epi-aculin A is found in Aspergillus aculeatus. Epi-aculin A was first documented in 2015 (PMID: 26374386). Based on a literature review very few articles have been published on Epi-aculin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

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M  END


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M  END
> <DATABASE_ID>
NP0014735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])OC([H])([H])[C@]([H])(C(=O)C1([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])C([H])=C2C(=C([H])C(=O)[C@@]12C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7-8,11,17,19,22,24,31H,4-6,9-10,12-14H2,1-3H3/t17-,19+,22+,24+,26+/m1/s1

> <INCHI_KEY>
CFQDQANDWNCASC-XOGGWNPGSA-N

> <FORMULA>
C26H33NO7

> <MOLECULAR_WEIGHT>
471.55

> <EXACT_MASS>
471.225702407

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56834207735353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl (2S)-1-{2-[(3R,6S)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.041647564666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.861021304165632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.301929808569756

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2465364870766429

> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001

> <JCHEM_REFRACTIVITY>
125.86469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5-dihydroazulen-4-yl (2S)-1-{2-[(3R,6S)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 28 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  0
 32 67  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      -5.937   2.310  -2.558  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.962   1.645  -1.223  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.621   1.147  -0.809  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.506   1.268  -1.530  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.389   0.664  -0.810  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.174   0.893  -0.969  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.065  -0.287   0.155  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.486  -1.472  -0.752  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.275   0.447   0.441  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.011   0.549   1.519  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.716  -0.121   2.793  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.527  -0.451   3.292  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.480  -1.120   4.592  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.236  -0.157   2.568  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.187  -0.777   1.209  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.790  -0.735   0.839  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.059  -1.885   0.750  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.652  -2.969   1.002  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.367  -1.984   0.385  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.098  -2.494   1.632  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.548  -1.230   2.329  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.237  -0.087   1.390  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.019  -0.751   0.127  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.400  -0.238  -1.136  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.148  -0.923  -2.183  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.083   1.063  -1.307  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.560   0.979  -1.474  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.058   2.424  -1.624  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.310   2.482  -2.191  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.058   1.331  -2.048  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.377   1.595  -2.384  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.482   0.258  -2.952  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.987   0.300  -2.736  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.252  -0.190  -3.549  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.234   3.155  -2.627  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.817   1.573  -3.368  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.958   2.758  -2.715  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.715   0.819  -1.282  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.361   2.351  -0.464  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.457   1.739  -2.485  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.355  -1.181  -1.378  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.668  -1.730  -1.444  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.825  -2.324  -0.133  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.923   1.172   1.480  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.580  -0.372   3.400  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.758  -0.461   5.439  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.446  -1.527   4.734  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.162  -1.985   4.582  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.246   0.966   2.443  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.377  -0.485   3.160  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.457  -1.867   1.386  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.486  -2.734  -0.429  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.424  -3.114   2.261  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.958  -3.117   1.297  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.610  -1.331   2.563  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.014  -1.095   3.302  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.034   0.678   1.358  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.312   0.419   1.732  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.669   1.607  -2.181  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.876   1.690  -0.425  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.089   0.493  -0.644  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.356   2.947  -2.299  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.050   2.910  -0.607  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.039   0.980  -0.986  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.946   0.976  -1.854  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.833  -0.717  -2.600  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.730   0.476  -4.004  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   15                                             
CONECT    8    7   41   42   43                                             
CONECT    9    7   10    3                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   46   47   48                                             
CONECT   14   12   15   49   50                                             
CONECT   15   14   16    7   51                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   19                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   59   60                                             
CONECT   27   26   28   33   61                                             
CONECT   28   27   29   62   63                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   64                                             
CONECT   31   30   65                                                       
CONECT   32   30   33   66   67                                             
CONECT   33   32   34   27                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
   -5.9371    2.3104   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7161   -0.1214    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.4513    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.1198    4.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.1569    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.7771    1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8335   -0.7166   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 28 29  1  0
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 30 32  1  0
 32 33  1  0
 33 34  2  0
  9  3  1  0
 23 19  1  0
 33 27  1  0
 15  7  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
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 13 46  1  0
 13 47  1  0
 13 48  1  0
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 21 55  1  0
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 22 58  1  0
 26 59  1  0
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 27 61  1  1
 28 62  1  0
 28 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3AR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₃NO₇

Average Mass

471.5500 Da

Monoisotopic Mass

471.22570 Da

IUPAC Name

(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl (2S)-1-{2-[(3R,6S)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate

Traditional Name

(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5-dihydroazulen-4-yl (2S)-1-{2-[(3R,6S)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1=CC(=O)[C@@]2(C)[C@H](CC(C)=CC=C12)OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O

InChI Identifier

InChI=1S/C26H33NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7-8,11,17,19,22,24,31H,4-6,9-10,12-14H2,1-3H3/t17?,19?,22-,24?,26-/m0/s1

InChI Key

CFQDQANDWNCASC-XOGGWNPGSA-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 aculeatus	NPAtlas	26374386

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.05	ALOGPS
logP	2.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.86 m³·mol⁻¹	ChemAxon
Polarizability	50.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011264

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35517199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Petersen LM, Holm DK, Gotfredsen CH, Mortensen UH, Larsen TO: Investigation of a 6-MSA Synthase Gene Cluster in Aspergillus aculeatus Reveals 6-MSA-derived Aculinic Acid, Aculins A-B and Epi-Aculin A. Chembiochem. 2015 Oct 12;16(15):2200-4. doi: 10.1002/cbic.201500210. Epub 2015 Sep 16. [PubMed:26374386 ]

Showing NP-Card for Epi-aculin A (NP0014735)

MOL for NP0014735 (Epi-aculin A)

3D MOL for NP0014735 (Epi-aculin A)

3D SDF for NP0014735 (Epi-aculin A)

3D-SDF for NP0014735 (Epi-aculin A)

PDB for NP0014735 (Epi-aculin A)

3D PDB for NP0014735 (Epi-aculin A)

SMILES for NP0014735 (Epi-aculin A)

INCHI for NP0014735 (Epi-aculin A)

Structure for NP0014735 (Epi-aculin A)

3D Structure for NP0014735 (Epi-aculin A)