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Showing NP-Card for simaustralene G (NP0352103)

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Record Information
Version2.0
Created at2026-01-08 08:49:52 UTC
Updated at2026-01-13 03:46:48 UTC
NP-MRD IDNP0352103
Natural Product DOIhttps://doi.org/10.57994/5186
Secondary Accession NumbersNone
Natural Product Identification
Common Namesimaustralene G
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352103 (simaustralene G)


  Mrv2104 02062306062D          

 21 21  0  0  1  0            999 V2000
    3.2124    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6271    2.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0326    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    2.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  6  0  0  0
 10 19  1  1  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
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3D MOL for NP0352103 (simaustralene G)

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3D SDF for NP0352103 (simaustralene G)

  Mrv2104 02062306062D          

 21 21  0  0  1  0            999 V2000
    3.2124    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6271    2.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0326    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    2.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  6  0  0  0
 10 19  1  1  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC\C(C)=C\CCC(=C)\C=C\1)[C@@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8,10,12,14,19-20H,3,6-7,9,11,13,15H2,1-2,4-5H3/b14-12+,18-10+/t19-,20+/m0/s1

> <INCHI_KEY>
ISDJAMWTBDYIPG-LWLLJMFFSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

$$$$

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3D-SDF for NP0352103 (simaustralene G)
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PDB for NP0352103 (simaustralene G)
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       5.996   0.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.517  -0.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.147  -1.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.558  -0.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.928   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   1.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.818   1.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.188   3.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   3.546   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.037   5.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.928   6.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.448   5.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.662   6.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.141   6.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.511   4.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.251   7.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.517   5.468   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       4.147   3.973   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       3.777   2.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.407   0.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19   20                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11                                                            
CONECT   19   10                                                            
CONECT   20   10   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0352103 (simaustralene G)
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SMILES for NP0352103 (simaustralene G)
[H][C@@]1(CC\C(C)=C\CCC(=C)\C=C\1)[C@@H](C)CCC=C(C)C
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INCHI for NP0352103 (simaustralene G)
InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8,10,12,14,19-20H,3,6-7,9,11,13,15H2,1-2,4-5H3/b14-12+,18-10+/t19-,20+/m0/s1
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SynonymsNot Available
Chemical FormulaC20H32
Average Mass272.4760 Da
Monoisotopic Mass272.25040 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC\C(C)=C\CCC(=C)\C=C\1)[C@@H](C)CCC=C(C)C
InChI Identifier
InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8,10,12,14,19-20H,3,6-7,9,11,13,15H2,1-2,4-5H3/b14-12+,18-10+/t19-,20+/m0/s1
InChI KeyISDJAMWTBDYIPG-LWLLJMFFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.11, CDCl3, simulated)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-08View Spectrum
1D NMR13C NMR Spectrum (1D, 125.75, CDCl3, simulated)zhgao@baridd.ac.cnBohai Rim Advanced Research Institute for Drug DiscoveryZhen Gao2026-01-08View Spectrum
Species
Species of Origin
Species NameSourceReference
Sinularia australiensis
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References