NP-MRD: Showing NP-Card for (2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate (NP0256695)

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Record Information

Version

2.0

Created at

2022-09-07 21:36:32 UTC

Updated at

2022-09-07 21:36:32 UTC

NP-MRD ID

NP0256695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate

Description

(2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. (2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate is found in Laurencia dendroidea. Based on a literature review very few articles have been published on (2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.7681   -3.0873   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -2.3330   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -1.3890    0.1784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9952   -2.2539    1.5325 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -1.0429    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    0.3127    0.5725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2841    0.9299    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    2.2911    1.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0396    2.9268    2.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    1.8784    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318    1.5951    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.0885   -0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1130   -0.1592   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.4600   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.8039   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.4254   -2.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.8245    0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6640   -0.5593    1.7513 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.3156   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    0.0780   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -1.1236    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -1.3721    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.1043    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.7267   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -3.7550   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.4730   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.8148    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.3219    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.9931    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.8664    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    2.3415    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.6794   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.8487    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.5008    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    1.8231   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.4910   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -1.7005   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -2.2015   -3.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.7211    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.6209   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.0679   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    0.8820    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.9450   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.0632    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -1.8145   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.4033    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    0.6597    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.2430    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 12  1  0
 12 11  1  0
 11 10  1  0
 10 24  1  0
 24  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8 10  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 22 44  1  0
 22 45  1  0
 21 43  1  0
 20 42  1  0
 19 40  1  0
 19 41  1  0
 17 39  1  1
 12 35  1  6
 11 33  1  0
 11 34  1  0
 10 32  1  6
  6 27  1  6
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  3 26  1  6
  1 25  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
M  END


  Mrv1652309072223362D          

 24 24  0  0  1  0            999 V2000
   -1.0465    4.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    4.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    4.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9300    5.6819    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123    5.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    4.8900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7324    5.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    4.0695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9200    3.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    2.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2055    2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    2.4195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3489    2.8320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    3.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C[C@H](Br)[C@H](C[C@H]1O[C@H](C[C@H]1O)O[C@H](Br)C#C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24Br2O5/c1-4-6-7-8-12(18)14(22-11(3)20)10-15-13(21)9-17(23-15)24-16(19)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15+,16-,17-/m0/s1

> <INCHI_KEY>
PJTUGLDFGXRFKM-JGIIIBNUSA-N

> <FORMULA>
C17H24Br2O5

> <MOLECULAR_WEIGHT>
468.182

> <EXACT_MASS>
465.99905

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49675245573034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate

> <JCHEM_LOGP>
2.979091561333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.02546808012708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2250602617524153

> <JCHEM_POLAR_SURFACE_AREA>
64.99

> <JCHEM_REFRACTIVITY>
98.042

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.954   8.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.422   9.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.110   9.199   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       1.736  10.606   0.000  0.00  0.00          Br+0
HETATM    5  O   UNK     0       2.015   7.954   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.546   8.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.316   9.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.823   9.128   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.967  10.158   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.984   7.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.317   6.826   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.317   5.286   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.984   4.516   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.984   2.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.317   2.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.650   2.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.651   4.516   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       9.985   5.286   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       8.651   2.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.985   2.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.985   0.666   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.318  -0.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.652   0.666   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.577   6.970   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,5E)-3-Bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄Br₂O₅

Average Mass

468.1820 Da

Monoisotopic Mass

465.99905 Da

IUPAC Name

(2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate

Traditional Name

(2S,3S,5E)-3-bromo-1-[(2R,3R,5S)-5-{[(1R)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC\C=C\C[C@H](Br)[C@H](C[C@H]1O[C@H](C[C@H]1O)O[C@H](Br)C#C)OC(C)=O

InChI Identifier

InChI=1S/C17H24Br2O5/c1-4-6-7-8-12(18)14(22-11(3)20)10-15-13(21)9-17(23-15)24-16(19)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15+,16-,17-/m0/s1

InChI Key

PJTUGLDFGXRFKM-JGIIIBNUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 dendroidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetylide
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organohalogen compound
Organobromide
Hydrocarbon derivative
Carbonyl group
Alkyl halide
Alkyl bromide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.98	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.04 m³·mol⁻¹	ChemAxon
Polarizability	40.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

Chemspider ID

10472228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23426371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate (NP0256695)

MOL for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

3D MOL for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

3D SDF for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

3D-SDF for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

PDB for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

3D PDB for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

SMILES for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

INCHI for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

Structure for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)

3D Structure for NP0256695 ((2s,3s,5e)-3-bromo-1-[(2r,3r,5s)-5-{[(1r)-1-bromoprop-2-yn-1-yl]oxy}-3-hydroxyoxolan-2-yl]oct-5-en-2-yl acetate)