NP-MRD: Showing NP-Card for Nectripenoid B (NP0018185)

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Record Information

Version

2.0

Created at

2021-01-06 02:47:38 UTC

Updated at

2021-07-15 17:27:31 UTC

NP-MRD ID

NP0018185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nectripenoid B

Provided By

NPAtlas

Description

Nectripenoid B is found in Nectria. Based on a literature review very few articles have been published on Nectripenoid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104313D          

 70 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104313D          

 70 73  0  0  0  0            999 V2000
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 32 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]3(OC4=C(C([H])=C3[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)C([H])=C(C4=O)[C@@]([H])(C(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13-14,16,21-22,32H,9-12H2,1-7H3/b15-8-/t16-,21+,22+,27+,28+/m0/s1

> <INCHI_KEY>
CAYWUJRUZNRPFX-RKEMPICLSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.85082502982167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4Z)-4-methyl-3-oxohex-4-en-2-yl]-2,3,4,4a,6,9,10a,11,12,12a-decahydro-1,10-dioxatetraphene-6,9-dione

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.190935583333333

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.196109808266563

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.326074181850466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093572590521588

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
133.205

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4Z)-4-methyl-3-oxohex-4-en-2-yl]-2,3,4,11,12,12a-hexahydro-1,10-dioxatetraphene-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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   -2.9874   -0.4237   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -0.8139   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    0.8972   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.0491    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  6
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  2  0
 14 33  1  0
 33 34  2  0
 33  9  1  0
 32 13  1  0
 31 16  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
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 20 54  1  1
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 24 56  1  0
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 25 59  1  0
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 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  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       7.733   0.516   0.844  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.434   0.700  -0.595  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.654  -0.072  -1.316  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.475   0.270  -2.738  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.049  -1.240  -0.745  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.352  -1.504   0.485  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.106  -2.184  -1.387  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.471  -3.600  -0.877  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.675  -1.925  -0.998  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.985  -2.864  -0.331  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.596  -2.686   0.081  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.972  -3.596   0.710  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.926  -1.437  -0.242  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.594  -0.503  -0.897  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.919   0.680  -1.186  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.409   0.962  -0.876  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.086   1.309  -2.196  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.500   2.198   0.017  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.917   2.560   0.318  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.692   1.461   0.925  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.048   1.670   0.954  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.710   0.857   1.854  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.193   0.986   1.568  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.572   2.443   1.726  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.017   0.141   2.513  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.502   0.593   0.271  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.295  -0.558   1.860  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.947  -0.886   1.332  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.493   0.093   0.263  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.465  -0.067  -0.894  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.101  -0.105  -0.138  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.482  -1.220   0.152  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.998  -0.685  -1.314  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.507   0.273  -1.924  0.00  0.00           O+0
HETATM   35  H   UNK     0       6.782   0.576   1.398  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.322  -0.393   1.003  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.341   1.375   1.245  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.918   1.559  -1.065  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.436   0.236  -3.306  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.017   1.296  -2.856  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.800  -0.427  -3.236  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.248  -2.186  -2.458  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.542  -3.711  -1.183  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.392  -3.669   0.209  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.828  -4.333  -1.383  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.456  -3.796  -0.080  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.036   0.461  -2.889  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.423   2.103  -2.653  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.063   1.773  -2.081  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.077   3.025  -0.393  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.034   1.884   0.994  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.422   3.065  -0.551  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.863   3.381   1.095  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.357   1.361   1.999  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.560   1.335   2.866  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.154   2.620   2.657  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.658   3.099   1.787  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.150   2.817   0.856  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.762   0.319   3.579  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.963  -0.935   2.243  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.076   0.446   2.395  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.869   1.319  -0.287  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.320  -0.916   2.933  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.114  -1.168   1.375  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.203  -0.775   2.167  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.929  -1.931   0.960  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.987  -0.424  -1.815  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.276  -0.814  -0.672  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.029   0.897  -1.033  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.930  -2.049   0.685  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   39   40   41                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   33                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16   47   48   49                                             
CONECT   18   16   19   50   51                                             
CONECT   19   18   20   52   53                                             
CONECT   20   19   21   29   54                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   27   55                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23   56   57   58                                             
CONECT   25   23   59   60   61                                             
CONECT   26   23   62                                                       
CONECT   27   22   28   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   30   31   20                                             
CONECT   30   29   67   68   69                                             
CONECT   31   29   32   16                                                  
CONECT   32   31   13   70                                                  
CONECT   33   14   34    9                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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    2.9852   -2.8639   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  9 10  2  0
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  4 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  1
 22 55  1  1
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4Z)-4-methyl-3-oxohex-4-en-2-yl]-2,3,4,4a,6,9,10a,11,12,12a-decahydro-1,10-dioxatetraphene-6,9-dione

Traditional Name

(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4Z)-4-methyl-3-oxohex-4-en-2-yl]-2,3,4,11,12,12a-hexahydro-1,10-dioxatetraphene-6,9-dione

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)C3=C2)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C28H36O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13-14,16,21-22,32H,9-12H2,1-7H3/t16-,21+,22+,27+,28+/m0/s1

InChI Key

CAYWUJRUZNRPFX-RKEMPICLSA-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
Nectria	NPAtlas	29797385

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	4.36	ALOGPS
logP	4.19	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.2 m³·mol⁻¹	ChemAxon
Polarizability	52.85 Å³	ChemAxon
Number of Rings	4	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

NPA024409

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

139591545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nectripenoid B (NP0018185)

MOL for NP0018185 (Nectripenoid B)

3D MOL for NP0018185 (Nectripenoid B)

3D SDF for NP0018185 (Nectripenoid B)

3D-SDF for NP0018185 (Nectripenoid B)

PDB for NP0018185 (Nectripenoid B)

3D PDB for NP0018185 (Nectripenoid B)

SMILES for NP0018185 (Nectripenoid B)

INCHI for NP0018185 (Nectripenoid B)

Structure for NP0018185 (Nectripenoid B)

3D Structure for NP0018185 (Nectripenoid B)