NP-MRD: Showing NP-Card for (2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine (NP0225482)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 04:13:13 UTC

Updated at

2022-09-06 04:13:13 UTC

NP-MRD ID

NP0225482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine

Description

LAURALLENE belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. (2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine is found in Laurencia nipponica. (2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine was first documented in 2008 (PMID: 18393516). Based on a literature review a small amount of articles have been published on LAURALLENE (PMID: 23194584) (PMID: 30998347) (PMID: 20462203) (PMID: 30620206).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.2336    1.3977   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    0.9889    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.4223    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2361   -1.5939    0.3497 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -0.9531    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2656   -2.4171    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -2.4236   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -2.1116   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.6228   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.2592   -0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1143   -0.0477    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.3558    1.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0031    1.9815    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4154    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.8565    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    1.5415    1.9406 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    1.6702    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    0.2598   -0.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4265   -0.3124    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.8668   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    2.4807   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.0686   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.7135    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    1.0640    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -0.4470   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -1.0767    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.7432    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -3.0563    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -2.7507   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -2.2550   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.3537   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -1.6138   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.5235   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.6904    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    2.8209   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.0870   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    2.3080   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    2.0643    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.3052   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 12 13  1  0
 13 14  2  0
 14 15  2  0
 15 16  1  0
 19  5  1  0
 18 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  6
  5 26  1  1
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  6
 12 34  1  1
 17 37  1  0
 17 38  1  0
 18 39  1  6
 13 35  1  0
 15 36  1  0
M  END


  Mrv1652309062206132D          

 19 20  0  0  1  0            999 V2000
    5.9850    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.1706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3491    2.8251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1190    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3426   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0327    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -1.7309    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7106    1.4084    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  6  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](Br)[C@H]1C\C=C/C[C@@H]2O[C@H](C[C@@H]2O1)C=C=CBr

> <INCHI_IDENTIFIER>
InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12-,13+,14-,15-/m0/s1

> <INCHI_KEY>
ZFUYDSOHVJVQNB-MYZNQJQGSA-N

> <FORMULA>
C15H20Br2O2

> <MOLECULAR_WEIGHT>
392.131

> <EXACT_MASS>
389.983006

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33714177630383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3aS,5R,9aS)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-2H,3H,3aH,5H,6H,9H,9aH-furo[3,2-b]oxocine

> <JCHEM_LOGP>
4.377249965333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9059689144117864

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
85.8264

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,5R,9aS)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-2H,3H,3aH,5H,6H,9H,9aH-furo[3,2-b]oxocine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.172   5.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.583   4.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.056   4.052   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       8.118   5.273   0.000  0.00  0.00          Br+0
HETATM    5  C   UNK     0       8.466   2.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.555   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.555   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.466  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.926  -1.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.838   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.373  -0.476   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.468   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.928   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.158  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.388  -1.897   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0       1.158  -3.231   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       4.373   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.838   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.926   2.629   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   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18    5                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀Br₂O₂

Average Mass

392.1310 Da

Monoisotopic Mass

389.98301 Da

IUPAC Name

(2R,3aS,5R,9aS)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-2H,3H,3aH,5H,6H,9H,9aH-furo[3,2-b]oxocine

Traditional Name

(2R,3aS,5R,9aS)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-2H,3H,3aH,5H,6H,9H,9aH-furo[3,2-b]oxocine

CAS Registry Number

Not Available

SMILES

CC[C@H](Br)[C@H]1C\C=C/C[C@@H]2O[C@H](C[C@@H]2O1)C=C=CBr

InChI Identifier

InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12-,13+,14-,15-/m0/s1

InChI Key

ZFUYDSOHVJVQNB-MYZNQJQGSA-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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxocins

Sub Class

Not Available

Direct Parent

Oxocins

Alternative Parents

Substituents

Oxocin
Oxolane
Oxacycle
Vinyl halide
Vinyl bromide
Ether
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	4.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	34.34 Å³	ChemAxon
Number of Rings	2	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

C00000459

Chemspider ID

9189860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11014675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim MJ, Sohn TI, Kim D, Paton RS: Concise substrate-controlled asymmetric total syntheses of dioxabicyclic marine natural products with 2,10-dioxabicyclo-[7.3.0]dodecene and 2,9-dioxabicyclo[6.3.0]undecene skeletons. J Am Chem Soc. 2012 Dec 12;134(49):20178-88. doi: 10.1021/ja310249u. Epub 2012 Nov 29. [PubMed:23194584 ]
Zhang YA, Yaw N, Snyder SA: General Synthetic Approach for the Laurencia Family of Natural Products Empowered by a Potentially Biomimetic Ring Expansion. J Am Chem Soc. 2019 May 15;141(19):7776-7788. doi: 10.1021/jacs.9b01088. Epub 2019 May 2. [PubMed:30998347 ]
Sasaki M, Oyamada K, Takeda K: Formal total syntheses of (+)-prelaureatin and (+)-laurallene by diastereoselective brook rearrangement-mediated [3 + 4] annulation. J Org Chem. 2010 Jun 4;75(11):3941-3. doi: 10.1021/jo100708n. [PubMed:20462203 ]
Yoshimura F, Okada T, Tanino K: Asymmetric Total Synthesis of Laurallene. Org Lett. 2019 Jan 18;21(2):559-562. doi: 10.1021/acs.orglett.8b03889. Epub 2019 Jan 8. [PubMed:30620206 ]
Sasaki M, Hashimoto A, Tanaka K, Kawahata M, Yamaguchi K, Takeda K: Diastereoselective Brook rearrangement-mediated [3+4] annulation: application to a formal synthesis of (+)-laurallene. Org Lett. 2008 May 1;10(9):1803-5. doi: 10.1021/ol8003595. Epub 2008 Apr 8. [PubMed:18393516 ]
LOTUS database [Link]

Showing NP-Card for (2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine (NP0225482)

MOL for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

3D MOL for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

3D SDF for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

3D-SDF for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

PDB for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

3D PDB for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

SMILES for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

INCHI for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

Structure for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)

3D Structure for NP0225482 ((2r,3as,5r,9as)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1s)-1-bromopropyl]-2h,3h,3ah,5h,6h,9h,9ah-furo[3,2-b]oxocine)