NP-MRD: Showing NP-Card for (2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate (NP0305676)

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Record Information

Version

2.0

Created at

2022-09-10 21:42:04 UTC

Updated at

2022-09-10 21:42:05 UTC

NP-MRD ID

NP0305676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate

Description

Trans-Kumausyne, also known as kumausyne, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. (2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate is found in Laurencia nipponica. (2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate was first documented in 2005 (PMID: 16355987). Based on a literature review very few articles have been published on trans-Kumausyne (PMID: 16048325).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.5791    3.8321   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    2.7094   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    1.3844    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.1281    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.2424    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -0.5743   -0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8108    0.3347   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.3681   -1.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5481    0.2776   -1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8309   -0.9357   -1.9369 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.6595    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    1.3723    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    1.7033   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    2.4303   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    2.6960    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -1.6571   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -1.9516   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7485   -2.6672    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -3.9147    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -4.6463    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -4.3660   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    4.8280   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    0.5205    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.9710    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.2114    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -0.9376    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.4619   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -0.5622   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.2239   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.2841    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.2245    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.6540    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.4696   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.3873   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.8118   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    3.1849    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    3.3331    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.7049    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.4644    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -2.4629   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -2.5244   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -4.4726    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -4.3817    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -5.7546    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  6  7  1  0
  7  8  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 14 34  1  0
 14 35  1  0
 13 33  1  0
 12 32  1  0
 11 30  1  0
 11 31  1  0
  9 29  1  6
  8 28  1  6
 16 39  1  0
 16 40  1  0
 17 41  1  6
 20 42  1  0
 20 43  1  0
 20 44  1  0
  6 27  1  6
  5 25  1  0
  5 26  1  0
  4 24  1  0
  3 23  1  0
  1 22  1  0
M  END


  Mrv1652309102223422D          

 21 21  0  0  1  0            999 V2000
   -1.5757    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -3.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    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  2  0  0  0  0
  4  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
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0305676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C[C@@H](Br)[C@H]1C[C@@H](OC(C)=O)[C@@H](C\C=C\C#C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
BUFQJMZKMZGEFE-JSRZMHNBSA-N

> <FORMULA>
C17H23BrO3

> <MOLECULAR_WEIGHT>
355.272

> <EXACT_MASS>
354.083058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20070307182755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5R)-5-[(1R,3E)-1-bromohex-3-en-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate

> <JCHEM_LOGP>
3.748135627999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1946777633426935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
89.20629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R)-5-[(1R,3E)-1-bromohex-3-en-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.941   7.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       4.267  -1.375   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.387  -5.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.293  -6.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.824  -6.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.475  -0.886   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.260   1.096   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17                                                       
CONECT   17   16    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
Kumausyne	MeSH

Chemical Formula

C₁₇H₂₃BrO₃

Average Mass

355.2720 Da

Monoisotopic Mass

354.08306 Da

IUPAC Name

(2R,3R,5R)-5-[(1R,3E)-1-bromohex-3-en-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate

Traditional Name

(2R,3R,5R)-5-[(1R,3E)-1-bromohex-3-en-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC\C=C\C[C@@H](Br)[C@H]1C[C@@H](OC(C)=O)[C@@H](C\C=C\C#C)O1

InChI Identifier

InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15-,16-,17-/m1/s1

InChI Key

BUFQJMZKMZGEFE-JSRZMHNBSA-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 nipponica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Tetrahydrofuran
Carboxylic acid ester
Acetylide
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Alkyl halide
Carbonyl group
Organohalogen compound
Organobromide
Hydrocarbon derivative
Alkyl bromide
Organic oxide
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	3.75	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.21 m³·mol⁻¹	ChemAxon
Polarizability	35.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00000481

Chemspider ID

9058046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10882777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fernandez de la Pradilla R, Alhambra C, Castellanos A, Fernandez J, Manzano P, Montero C, Urena M, Viso A: Reductive cleavage of tetrahydrofuryl sulfur-substituted oxiranes: application to the formal synthesis of Kumausyne and Kumausallene. J Org Chem. 2005 Dec 23;70(26):10693-700. doi: 10.1021/jo051459k. [PubMed:16355987 ]
Chandler CL, Phillips AJ: A total synthesis of (+/-)-trans-kumausyne. Org Lett. 2005 Aug 4;7(16):3493-5. doi: 10.1021/ol051199t. [PubMed:16048325 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate (NP0305676)

MOL for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

3D MOL for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

3D SDF for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

3D-SDF for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

PDB for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

3D PDB for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

SMILES for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

INCHI for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

Structure for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)

3D Structure for NP0305676 ((2r,3r,5r)-5-[(1r,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate)