NP-MRD: Showing NP-Card for Bonnadiene (NP0352078)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2026-01-01 01:49:45 UTC

Updated at

2026-02-04 03:35:20 UTC

NP-MRD ID

NP0352078

Natural Product DOI

https://doi.org/10.57994/5158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bonnadiene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01292323062D          

 21 23  0  0  1  0            999 V2000
   -0.1503   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6867   -0.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5306    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1755   -1.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4705   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]11[C@H](C)CCC1=C(C)CC[C@@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3/t16-,17-,19+,20+/m1/s1

> <INCHI_KEY>
QKYMGWUTPNTJDU-JYBIWHBTSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

$$$$

HEADER    PROTEIN                                 29-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-23         0                                  
HETATM    1  C   UNK     0      -0.281  -0.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.035  -1.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.380  -0.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.779  -1.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.015  -0.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.724   1.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.888   2.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.269   1.639   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.143  -2.010   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       3.727  -2.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.194  -3.262   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.878  -3.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.772  -5.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.308  -5.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.897  -3.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.410  -3.543   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.328  -4.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.125  -2.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.504  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.354  -3.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.900  -2.919   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   10                                             
CONECT    5    4    6   19                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    4   11   15   20                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    5                                                       
CONECT   20   10   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Mass

272.4760 Da

Monoisotopic Mass

272.25040 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C=C(C)CC[C@@]11[C@H](C)CCC1=C(C)CC[C@@H]2C(C)C

InChI Identifier

InChI=1S/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3/t16-,17-,19+,20+/m1/s1

InChI Key

QKYMGWUTPNTJDU-JYBIWHBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	[email protected]	University of Florida	Mohammed M. A. Ahmed	2026-01-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	[email protected]	University of Florida	Mohammed M. A. Ahmed	2026-01-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	[email protected]	University of Florida	Mohammed M. A. Ahmed	2026-01-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	[email protected]	University of Florida	Mohammed M. A. Ahmed	2026-01-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	[email protected]	University of Florida	Mohammed M. A. Ahmed	2026-01-01	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polyagium sp. SDU3-1		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for Bonnadiene (NP0352078)

MOL for NP0352078 (Bonnadiene)

3D MOL for NP0352078 (Bonnadiene)

3D SDF for NP0352078 (Bonnadiene)

3D-SDF for NP0352078 (Bonnadiene)

PDB for NP0352078 (Bonnadiene)

3D PDB for NP0352078 (Bonnadiene)

SMILES for NP0352078 (Bonnadiene)

INCHI for NP0352078 (Bonnadiene)

Structure for NP0352078 (Bonnadiene)

3D Structure for NP0352078 (Bonnadiene)