NP-MRD: Showing NP-Card for simaustralene B (NP0352098)

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Record Information

Version

2.0

Created at

2026-01-08 08:46:15 UTC

Updated at

2026-01-13 03:46:48 UTC

NP-MRD ID

NP0352098

Natural Product DOI

https://doi.org/10.57994/5181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

simaustralene B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02062306022D          

 26 28  0  0  1  0            999 V2000
    5.0326    2.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    1.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4322    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    1.4568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1557    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.6555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0253    0.5945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2078    0.7059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118   -0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3328   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1172    1.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  2  0  0  0  0
  8 20  1  6  0  0  0
  8 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
  7 24  1  6  0  0  0
  7 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END


  Mrv2104 02062306022D          

 26 28  0  0  1  0            999 V2000
    5.0326    2.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    1.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4322    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    1.4568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1557    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.6555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0253    0.5945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2078    0.7059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118   -0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3328   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1172    1.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  2  0  0  0  0
  8 20  1  6  0  0  0
  8 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
  7 24  1  6  0  0  0
  7 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3(C)[C@@H](O)CCC(=C)[C@@]3([H])[C@@]1([H])[C@@]2([H])[C@@H](C)CC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-11(2)8-14(21)9-13(4)17-15-10-20(5)16(22)7-6-12(3)19(20)18(15)17/h8,13,15-19,22H,3,6-7,9-10H2,1-2,4-5H3/t13-,15+,16-,17-,18+,19-,20-/m0/s1

> <INCHI_KEY>
FECQGYYWDXOWIT-VFVISPJDSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

$$$$

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  O   UNK     0       9.394   4.646   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.028   3.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.140   2.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.774   0.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.549   2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.757   4.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.183   1.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.647   1.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.121   1.318   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.315  -0.210   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       2.696   0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.488  -0.791   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.478   1.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.053   1.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.165   2.038   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.590   1.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.798  -0.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.808   2.398   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.155  -0.431   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       5.600  -0.429   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.064   2.535   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.952   3.600   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       6.240   3.530   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.661   1.654   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       8.295   0.158   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.929  -1.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3   25                                                       
CONECT    5    2    6    7   23                                             
CONECT    6    5                                                            
CONECT    7    5    8   24   25                                             
CONECT    8    7    9   20   21                                             
CONECT    9    8   10   11   21                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20    8                                                            
CONECT   21    8    9   22   23                                             
CONECT   22   21                                                            
CONECT   23   21    5                                                       
CONECT   24    7                                                            
CONECT   25    7    4   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(C)[C@@H](O)CCC(=C)[C@@]3([H])[C@@]1([H])[C@@]2([H])[C@@H](C)CC(=O)C=C(C)C

InChI Identifier

InChI=1S/C20H30O2/c1-11(2)8-14(21)9-13(4)17-15-10-20(5)16(22)7-6-12(3)19(20)18(15)17/h8,13,15-19,22H,3,6-7,9-10H2,1-2,4-5H3/t13-,15+,16-,17-,18+,19-,20-/m0/s1

InChI Key

FECQGYYWDXOWIT-VFVISPJDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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
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	¹³C NMR Spectrum (1D, 126 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 B (NP0352098)

MOL for NP0352098 (simaustralene B)

3D MOL for NP0352098 (simaustralene B)

3D SDF for NP0352098 (simaustralene B)

3D-SDF for NP0352098 (simaustralene B)

PDB for NP0352098 (simaustralene B)

3D PDB for NP0352098 (simaustralene B)

SMILES for NP0352098 (simaustralene B)

INCHI for NP0352098 (simaustralene B)

Structure for NP0352098 (simaustralene B)

3D Structure for NP0352098 (simaustralene B)