NP-MRD: Showing NP-Card for athrolide D (NP0036287)

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Record Information

Version

2.0

Created at

2021-06-20 19:29:59 UTC

Updated at

2021-06-30 00:07:52 UTC

NP-MRD ID

NP0036287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

athrolide D

Provided By

JEOL Database JEOL Logo

Description

athrolide D is found in Athroisma proteiforme. athrolide D was first documented in 2011 (Pan, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

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M  END

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M  END


  Mrv1652306202121303D          

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M  END
> <DATABASE_ID>
NP0036287

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16,19-22,31H,5,9,12H2,1-4,6-7H3/b13-8-/t14-,16-,19+,20+,21-,22-,25+,26-/m0/s1

> <INCHI_KEY>
BQWLRUGJJOOTDC-HDRRRROJSA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11939655609863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,7S,8S,9R,13S)-3,8-dimethyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl (3R)-3-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
4.143458467666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.227757825485924

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596967624942948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.886260701519449

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000003

> <JCHEM_REFRACTIVITY>
123.8715

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,7S,8S,9R,13S)-3,8-dimethyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl (3R)-3-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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  8 40  1  0
  8 41  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 29 58  1  0
 29 59  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
  1 35  1  0
  1 36  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 33 64  1  0
 33 65  1  0
 32 63  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.422   1.392   2.563  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.571   0.735   1.754  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.023  -0.559   1.186  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.105  -1.058   1.469  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.207  -1.147   0.285  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.179  -0.796   0.030  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.317  -0.319  -1.450  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.407  -1.175  -2.127  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.650   1.183  -1.599  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.832   1.719  -3.002  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.468   2.998  -3.139  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.129   3.380  -1.849  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.429   4.532  -1.577  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.396   2.153  -0.989  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.869   1.813  -1.299  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.137   2.455   0.501  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.193   3.038   0.606  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.359   3.980   1.571  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.541   4.296   2.419  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.674   4.643   1.399  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.592   6.133   1.269  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.836   3.963   1.369  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.033   2.494   1.570  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.184   1.251   1.483  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.766   0.102   1.125  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.929  -0.682   2.342  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.035  -1.470   2.408  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.874  -1.558   1.522  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.069  -2.239   3.700  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.405  -3.619   3.611  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.145  -4.529   2.622  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.546  -4.215   4.911  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.098  -3.579   3.257  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.962  -2.794   4.238  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.418   1.012   2.784  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.147   2.332   3.035  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.673  -1.772   0.109  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.615  -0.537  -1.987  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.470  -0.978  -3.201  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.185  -2.243  -2.021  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.391  -0.988  -1.684  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.635   1.341  -1.137  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.330   1.175  -3.795  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.558   3.653  -3.986  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.174   0.831  -0.949  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.076   1.829  -2.376  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.539   2.551  -0.843  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.870   3.211   0.817  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.951   6.408   0.425  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.575   6.584   1.098  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.176   6.577   2.180  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.757   4.524   1.217  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.891   2.328   2.230  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.240   2.006   0.613  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.172   2.011   2.039  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.186   1.628   2.449  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.752   0.487   0.848  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.121  -2.339   3.999  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.626  -1.631   4.498  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.048  -4.179   1.590  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.759  -5.554   2.671  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.211  -4.591   2.872  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.115  -5.088   4.894  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.487  -4.606   3.242  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.243  -3.178   2.248  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.870  -3.188   5.254  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.015  -2.867   3.946  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.699  -1.733   4.253  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   24    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5    7   25   37                                             
CONECT    7    6    9    8   38                                             
CONECT    8    7   39   40   41                                             
CONECT    9   10    7   42   14                                             
CONECT   10    9   11   43                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   16    9                                             
CONECT   15   14   45   46   47                                             
CONECT   16   17   24   14   48                                             
CONECT   17   16   18                                                       
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   18   22   21                                                  
CONECT   21   20   49   50   51                                             
CONECT   22   20   23   52                                                  
CONECT   23   22   53   54   55                                             
CONECT   24    2   25   16   56                                             
CONECT   25    6   26   24   57                                             
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   58   59                                             
CONECT   30   29   31   33   32                                             
CONECT   31   30   60   61   62                                             
CONECT   32   30   63                                                       
CONECT   33   30   34   64   65                                             
CONECT   34   33   66   67   68                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
    2.4222    1.3917    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.7345    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4070   -1.1754   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4286    4.5323   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    2.1528   -0.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8686    1.8129   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0152   -2.8667    3.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.7333    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 18 19  2  0
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 24  2  1  0
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  6  5  1  0
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  5  3  1  0
  2  3  1  0
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  2  1  2  3
  7  8  1  0
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 14 16  1  0
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  9 42  1  1
 30 33  1  0
 14  9  1  0
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 33 34  1  0
  7 38  1  6
  6 37  1  6
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  8 39  1  0
  8 40  1  0
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 23 55  1  0
  1 35  1  0
  1 36  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 33 64  1  0
 33 65  1  0
 32 63  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₈

Average Mass

474.5500 Da

Monoisotopic Mass

474.22537 Da

IUPAC Name

(1S,2S,3R,7S,8S,9R,13S)-3,8-dimethyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl (3R)-3-hydroxy-3-methylpentanoate

Traditional Name

(1S,2S,3R,7S,8S,9R,13S)-3,8-dimethyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl (3R)-3-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H34O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16,19-22,31H,5,9,12H2,1-4,6-7H3/b13-8-/t14-,16-,19+,20+,21-,22-,25+,26-/m0/s1

InChI Key

BQWLRUGJJOOTDC-HDRRRROJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Athroisma proteiforme	JEOL database	Pan, E., et al, J. Nat. Prod. 74, 2174 (2011)

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	2.41	ALOGPS
logP	4.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.87 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Pan, E., et al. (2011). Pan, E., et al, J. Nat. Prod. 74, 2174 (2011). J. Nat. Prod..

Showing NP-Card for athrolide D (NP0036287)

MOL for NP0036287 (athrolide D)

3D MOL for NP0036287 (athrolide D)

3D SDF for NP0036287 (athrolide D)

3D-SDF for NP0036287 (athrolide D)

PDB for NP0036287 (athrolide D)

3D PDB for NP0036287 (athrolide D)

SMILES for NP0036287 (athrolide D)

INCHI for NP0036287 (athrolide D)

Structure for NP0036287 (athrolide D)

3D Structure for NP0036287 (athrolide D)