NP-MRD: Showing NP-Card for simaustralene A (NP0352097)

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Record Information

Version

2.0

Created at

2026-01-08 08:45:18 UTC

Updated at

2026-01-13 03:46:48 UTC

NP-MRD ID

NP0352097

Natural Product DOI

https://doi.org/10.57994/5180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

simaustralene A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02062306012D          

 24 26  0  0  1  0            999 V2000
    4.2147    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7777    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3178    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1279    3.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
  6 18  2  0  0  0  0
 19 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC\C(C)=C\CCC3=C[C@@]1([H])[C@@]([H])([C@H](O)C[C@H]2C)C(C)(C)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-13-6-5-7-15-11-17-16(9-8-13)14(2)10-18(21)19(17)20(3,4)12-15/h6,11,14,16-19,21H,5,7-10,12H2,1-4H3/b13-6+/t14-,16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
ZNOKWAQQZQCWRZ-UFUKWJPZSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

$$$$

HEADER    PROTEIN                                 06-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-FEB-23         0                                  
HETATM    1  C   UNK     0       7.868   3.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.367   3.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.880   3.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.384   1.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.376   0.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.855  -0.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.343   0.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.319  -1.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.822  -0.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.839   1.625   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       4.327   1.916   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.318   0.752   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.822   3.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.831   4.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.327   5.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.359   2.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.847   2.789   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       7.351   1.334   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       6.343   4.244   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       5.839   5.699   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       7.351   5.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O

Average Mass

288.4750 Da

Monoisotopic Mass

288.24532 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC\C(C)=C\CCC3=C[C@@]1([H])[C@@]([H])([C@H](O)C[C@H]2C)C(C)(C)C3

InChI Identifier

InChI=1S/C20H32O/c1-13-6-5-7-15-11-17-16(9-8-13)14(2)10-18(21)19(17)20(3,4)12-15/h6,11,14,16-19,21H,5,7-10,12H2,1-4H3/b13-6+/t14-,16-,17-,18-,19+/m1/s1

InChI Key

ZNOKWAQQZQCWRZ-UFUKWJPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-13	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.11, CDCl₃, simulated)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.75, CDCl₃, simulated)	zhgao@baridd.ac.cn	Bohai Rim Advanced Research Institute for Drug Discovery	Zhen Gao	2026-01-08	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Sinularia australiensis		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 simaustralene A (NP0352097)

MOL for NP0352097 (simaustralene A)

3D MOL for NP0352097 (simaustralene A)

3D SDF for NP0352097 (simaustralene A)

3D-SDF for NP0352097 (simaustralene A)

PDB for NP0352097 (simaustralene A)

3D PDB for NP0352097 (simaustralene A)

SMILES for NP0352097 (simaustralene A)

INCHI for NP0352097 (simaustralene A)

Structure for NP0352097 (simaustralene A)

3D Structure for NP0352097 (simaustralene A)