NP-MRD: Showing NP-Card for Rubellapene A (NP0331422)

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Record Information

Version

2.0

Created at

2022-12-25 08:00:34 UTC

Updated at

2024-09-03 04:15:42 UTC

NP-MRD ID

NP0331422

Natural Product DOI

https://doi.org/10.57994/0371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubellapene A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312252209002D          

 25 26  0  0  1  0            999 V2000
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CCC2=C1CCC[C@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-14(13-18(22)25-5)10-12-20(3)15(2)8-9-17-16(20)7-6-11-21(17,4)19(23)24/h13,15H,6-12H2,1-5H3,(H,23,24)/b14-13+/t15-,20+,21+/m1/s1

> <INCHI_KEY>
QCTDSGSDRYIEHB-SBBNKUNMSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

$$$$

HEADER    PROTEIN                                 25-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-22         0                                  
HETATM    1  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.506   0.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.496   2.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.970   3.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.013   1.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.003   3.004   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.519   2.737   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.509   3.917   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.476   4.451   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.405  -4.493   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.760  -5.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Mass

348.4830 Da

Monoisotopic Mass

348.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CCC2=C1CCC[C@]2(C)C(O)=O

InChI Identifier

InChI=1S/C21H32O4/c1-14(13-18(22)25-5)10-12-20(3)15(2)8-9-17-16(20)7-6-11-21(17,4)19(23)24/h13,15H,6-12H2,1-5H3,(H,23,24)/b14-13+/t15-,20+,21+/m1/s1

InChI Key

QCTDSGSDRYIEHB-SBBNKUNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wuaizhi@gzucm.edu.cn	Not Available	Not Available	2022-12-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

DOI: 10.1016/j.fitote.2022.105394

Showing NP-Card for Rubellapene A (NP0331422)

MOL for NP0331422 (Rubellapene A)

3D MOL for NP0331422 (Rubellapene A)

3D SDF for NP0331422 (Rubellapene A)

3D-SDF for NP0331422 (Rubellapene A)

PDB for NP0331422 (Rubellapene A)

3D PDB for NP0331422 (Rubellapene A)

SMILES for NP0331422 (Rubellapene A)

INCHI for NP0331422 (Rubellapene A)

Structure for NP0331422 (Rubellapene A)

3D Structure for NP0331422 (Rubellapene A)