NP-MRD: Showing NP-Card for (+)-3-Bromobarekoxide (NP0080393)

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Record Information

Version

1.0

Created at

2022-04-29 01:24:57 UTC

Updated at

2022-04-29 01:24:57 UTC

NP-MRD ID

NP0080393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-3-Bromobarekoxide

Description

3-Bromobarekoxide belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). (+)-3-Bromobarekoxide is found in Laurencia luzonensis. It was first documented in 2001 (PMID: 11421726). Based on a literature review very few articles have been published on 3-bromobarekoxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6091    0.5358   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.0931    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7398    0.9732    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -1.3184    0.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1393   -1.6974   -0.4294 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -2.3575    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.9880    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.6362   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9180   -0.7872   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.2906   -0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7573   -1.2512   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.3073    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -0.2189    0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1369   -0.6333   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    0.5028    1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    1.1106    0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0807    1.5912    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.0929   -0.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9692    1.1524   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    2.0674   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.7708    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    0.3354    0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8767    1.0348   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.3176   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    1.2875   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    1.2479    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.4353    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.9137    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -1.4141    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -2.7887   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -3.2454    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -2.8120   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.8302    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.0766   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.5655   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.2421   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.3277    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.2774   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.9343   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.2657    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.3073    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    0.0145   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -0.3603    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.6834   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.8937    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    2.6975    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    1.2247    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    2.2327   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.9634   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.5785   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    3.0726   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    2.2522   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    2.2525   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.3380    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.1163    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 18 17  1  0
 17 16  1  0
 16 15  1  0
 16 13  1  0
 15 13  1  0
  8 10  1  0
  8 22  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 12 40  1  0
 12 41  1  0
 11 38  1  0
 11 39  1  0
 10 37  1  1
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  1
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 17 46  1  0
 17 47  1  0
 16 45  1  6
M  END


  Mrv1652304292203242D          

 22 25  0  0  1  0            999 V2000
    5.8474    2.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8199    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1581    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    2.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4100    3.3183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2200    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2031    2.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8205    1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9371    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    2.4508    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 11 19  1  6  0  0  0
  6 20  1  6  0  0  0
  2 21  1  6  0  0  0
  2 22  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)[C@@H](Br)CC[C@]34C)C[C@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1

> <INCHI_KEY>
XGMCPPZMRUYEQT-XLXYOEISSA-N

> <FORMULA>
C20H33BrO

> <MOLECULAR_WEIGHT>
369.387

> <EXACT_MASS>
368.171479

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.361921915735174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{12,14}]hexadecane

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.587974509666665

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2245156998984275

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
94.88400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{12,14}]hexadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.915   5.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.864   3.948   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.628   3.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.139   3.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.518   4.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.232   6.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.744   6.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.407   7.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.869   7.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.155   6.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.979   4.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.265   3.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.726   3.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.902   4.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.616   6.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.277   6.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.498   7.538   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       1.363   4.575   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       6.804   3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.842   7.608   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.688   2.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.222   4.673   0.000  0.00  0.00           O+0
CONECT    1    2    7   22                                                  
CONECT    2    1    3   21   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   20                                             
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    5   12   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14                                                            
CONECT   19   11                                                            
CONECT   20    6                                                            
CONECT   21    2                                                            
CONECT   22    2    1                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₃BrO

Average Mass

369.3870 Da

Monoisotopic Mass

368.17148 Da

IUPAC Name

(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{12,14}]hexadecane

Traditional Name

(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{12,14}]hexadecane

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)[C@@H](Br)CC[C@]34C)C[C@H]1O2

InChI Identifier

InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1

InChI Key

XGMCPPZMRUYEQT-XLXYOEISSA-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
Laurencia luzonensis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Alkyl halide
Alkyl bromide
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	5.63	ALOGPS
logP	5.59	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.88 m³·mol⁻¹	ChemAxon
Polarizability	39.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00045559

Chemspider ID

10343209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15512039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuniyoshi M, Marma MS, Higa T, Bernardinelli G, Jefford CW: New bromoterpenes from the red alga Laurencia luzonensis. J Nat Prod. 2001 Jun;64(6):696-700. doi: 10.1021/np000638o. [PubMed:11421726 ]

Showing NP-Card for (+)-3-Bromobarekoxide (NP0080393)

MOL for NP0080393 ((+)-3-Bromobarekoxide)

3D MOL for NP0080393 ((+)-3-Bromobarekoxide)

3D SDF for NP0080393 ((+)-3-Bromobarekoxide)

3D-SDF for NP0080393 ((+)-3-Bromobarekoxide)

PDB for NP0080393 ((+)-3-Bromobarekoxide)

3D PDB for NP0080393 ((+)-3-Bromobarekoxide)

SMILES for NP0080393 ((+)-3-Bromobarekoxide)

INCHI for NP0080393 ((+)-3-Bromobarekoxide)

Structure for NP0080393 ((+)-3-Bromobarekoxide)

3D Structure for NP0080393 ((+)-3-Bromobarekoxide)