NP-MRD: Showing NP-Card for (2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol (NP0254334)

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Record Information

Version

2.0

Created at

2022-09-07 18:28:00 UTC

Updated at

2022-09-07 18:28:00 UTC

NP-MRD ID

NP0254334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol

Description

(2R,15E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Based on a literature review very few articles have been published on (2R,15E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -7.1876    1.3350   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2380    0.3822   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -0.7943   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4101   -1.7214    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -0.3491   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.0315   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.4903   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.8822   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    1.3634   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.1560   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.7324    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.9029    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.3330    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -0.8680    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -0.3231    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    0.1466    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783    0.6954    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281    0.2908    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    1.0009    1.6083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    1.0669   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572    0.0388   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    0.8830    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346   -1.2630   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986   -1.3149    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.9775    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.9451   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.4618   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    0.5379   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.2045    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.0813    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -2.6501    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.3122   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    1.4422   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -0.4641    2.1771 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  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv1652309072220282D          

 19 18  0  0  1  0            999 V2000
   -4.4783   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0493   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.7770    0.0000 Br  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
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254334

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+/t16-/m1/s1

> <INCHI_KEY>
XHSHGEFDZILCJI-WCRPCQDQSA-N

> <FORMULA>
C16H15BrO2

> <MOLECULAR_WEIGHT>
319.198

> <EXACT_MASS>
318.025543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
33.152011288723976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,15E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol

> <JCHEM_LOGP>
3.737893927333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.210847627109956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.644296219024845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.13131355306059

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.6637

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol

> <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  O   UNK     0      -8.359  -1.746   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.026  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.692  -1.746   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.692  -3.286   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.358  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.645   2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.646   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.979   4.414   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      14.313   5.184   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅BrO₂

Average Mass

319.1980 Da

Monoisotopic Mass

318.02554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+/t16-/m1/s1

InChI Key

XHSHGEFDZILCJI-WCRPCQDQSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Bromoalkene
Haloalkene
Vinyl halide
Vinyl bromide
Hydrocarbon derivative
Primary alcohol
Organobromide
Organohalogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

57451996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92033568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol (NP0254334)

MOL for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

3D MOL for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

3D SDF for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

3D-SDF for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

PDB for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

3D PDB for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

SMILES for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

INCHI for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

Structure for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)

3D Structure for NP0254334 ((2r,15e)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol)