NP-MRD: Showing NP-Card for Pullenvalene A (NP0332809)

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Record Information

Version

1.0

Created at

2024-04-22 01:45:11 UTC

Updated at

2024-04-28 18:20:44 UTC

NP-MRD ID

NP0332809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pullenvalene A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042304222D          

 53 57  0  0  1  0            999 V2000
    6.5075    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1192    2.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8566    1.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9047    0.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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  6 20  1  0  0  0  0
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 39 38  1  6  0  0  0
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 39 50  1  0  0  0  0
 36 51  1  6  0  0  0
 26 52  1  1  0  0  0
 26 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END


  Mrv2104 01042304222D          

 53 57  0  0  1  0            999 V2000
    6.5075    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0764    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5457    2.1130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2382    1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7388    5.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
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  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1C[C@@]2(C)C3=CC[C@](C)([C@@H](C)CC[C@H]4O[C@@H](CC[C@]4(C)O)C(C)(C)O)[C@@]3([H])CC[C@]2([H])OC(C)(C)[C@@H]1O[C@H]1O[C@H](COC)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H67NO10/c1-22(11-13-30-39(9,45)20-17-27(48-30)35(3,4)44)37(7)18-15-25-24(37)12-14-29-38(25,8)19-16-28(36(5,6)50-29)49-34-31(40-23(2)41)33(43)32(42)26(47-34)21-46-10/h15,22,24,26-34,42-45H,11-14,16-21H2,1-10H3,(H,40,41)/t22-,24-,26+,27-,28+,29-,30+,31+,32+,33+,34+,37+,38-,39-/m0/s1

> <INCHI_KEY>
AOYXESDHEDAKKW-DXOBRICESA-N

> <FORMULA>
C39H67NO10

> <MOLECULAR_WEIGHT>
709.962

> <EXACT_MASS>
709.476497361

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0      12.147   4.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.652   5.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.343   6.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.626   3.633   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.003   2.942   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.289   3.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.666   3.098   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.755   1.560   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.132   0.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.418   1.716   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.222  -0.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.952   3.944   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.328   3.253   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.862   5.482   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.149   6.328   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.486   6.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.396   7.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.020   8.401   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.930   9.938   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.199   5.326   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.407   2.693   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       9.725   1.186   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       7.911   3.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.266   4.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.474   3.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.957   5.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.110   7.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.573   7.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.882   5.655   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.906   6.846   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       5.729   4.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.767   3.166   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.326   3.709   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.397   5.247   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.877   5.495   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.821   6.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.297   6.892   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.721   8.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.804   8.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.753   7.323   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.394   6.599   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.230   5.859   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.278   7.539   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.853   8.968   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.904  10.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.479  11.609   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.055  13.037   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.051  12.184   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.908  11.033   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.379   9.964   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.771   7.889   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       8.897   4.615   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0       9.464   6.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   53                                             
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16    6                                                       
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   52   53                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   51                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   45   39                                                       
CONECT   51   36                                                            
CONECT   52   26                                                            
CONECT   53   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₇NO₁₀

Average Mass

709.9620 Da

Monoisotopic Mass

709.47650 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C1C[C@@]2(C)C3=CC[C@](C)([C@@H](C)CC[C@H]4O[C@@H](CC[C@]4(C)O)C(C)(C)O)[C@@]3([H])CC[C@]2([H])OC(C)(C)[C@@H]1O[C@H]1O[C@H](COC)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C39H67NO10/c1-22(11-13-30-39(9,45)20-17-27(48-30)35(3,4)44)37(7)18-15-25-24(37)12-14-29-38(25,8)19-16-28(36(5,6)50-29)49-34-31(40-23(2)41)33(43)32(42)26(47-34)21-46-10/h15,22,24,26-34,42-45H,11-14,16-21H2,1-10H3,(H,40,41)/t22-,24-,26+,27-,28+,29-,30+,31+,32+,33+,34+,37+,38-,39-/m0/s1

InChI Key

AOYXESDHEDAKKW-DXOBRICESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	a.agampodidewa@uq.edu.au	The University of Queensland	Amila Agampodi Dewa	2024-04-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. CMB-TN6F		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

Dewa AA, Khalil ZG, Hussein WM, Jin S, Wang Y, Cruz-Morales P, Capon RJ: Pullenvalenes A-D: Nitric Oxide-Mediated Transcriptional Activation (NOMETA) Enables Discovery of Triterpene Aminoglycosides from Australian Termite Nest-Derived Fungi. J Nat Prod. 2024 Apr 4. doi: 10.1021/acs.jnatprod.3c01233. [PubMed:38575516 ]

Showing NP-Card for Pullenvalene A (NP0332809)

MOL for NP0332809 (Pullenvalene A)

3D MOL for NP0332809 (Pullenvalene A)

3D SDF for NP0332809 (Pullenvalene A)

3D-SDF for NP0332809 (Pullenvalene A)

PDB for NP0332809 (Pullenvalene A)

3D PDB for NP0332809 (Pullenvalene A)

SMILES for NP0332809 (Pullenvalene A)

INCHI for NP0332809 (Pullenvalene A)

Structure for NP0332809 (Pullenvalene A)

3D Structure for NP0332809 (Pullenvalene A)