NP-MRD: Showing NP-Card for malbranketon B (NP0351889)

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Record Information

Version

2.0

Created at

2025-11-13 09:46:04 UTC

Updated at

2025-11-13 12:00:34 UTC

NP-MRD ID

NP0351889

Natural Product DOI

https://doi.org/10.57994/4959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

malbranketon B

Description

malbranketon B was first documented in 2025 (PMID: 41191531).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05202302582D          

 34 37  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    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
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26  5  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33  3  1  0  0  0  0
 33 34  1  6  0  0  0
M  END


  Mrv2104 05202302582D          

 34 37  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    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
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26  5  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33  3  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1OC(=O)C(=C1CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO8/c1-14(28)26-20-22(30)21(29)18(13-27)32-25(20)34-24-17(12-15-8-4-2-5-9-15)19(23(31)33-24)16-10-6-3-7-11-16/h2-11,18,20-22,24-25,27,29-30H,12-13H2,1H3,(H,26,28)/t18-,20-,21-,22-,24+,25-/m1/s1

> <INCHI_KEY>
ASKOCAZBVDMCHA-XAOKKHHCSA-N

> <FORMULA>
C25H27NO8

> <MOLECULAR_WEIGHT>
469.49

> <EXACT_MASS>
469.173666833

$$$$

HEADER    PROTEIN                                 20-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.220  -0.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.540   1.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.005   1.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.149   0.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   16   24   25                                                  
CONECT   24   23    7                                                       
CONECT   25   23                                                            
CONECT   26    5   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₈

Average Mass

469.4900 Da

Monoisotopic Mass

469.17367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1OC(=O)C(=C1CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H27NO8/c1-14(28)26-20-22(30)21(29)18(13-27)32-25(20)34-24-17(12-15-8-4-2-5-9-15)19(23(31)33-24)16-10-6-3-7-11-16/h2-11,18,20-22,24-25,27,29-30H,12-13H2,1H3,(H,26,28)/t18-,20-,21-,22-,24+,25-/m1/s1

InChI Key

ASKOCAZBVDMCHA-XAOKKHHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	tanggh5@mail.sysu.edu.cn	Sun Yat-sen University	Gui-Hua Tang	2025-11-13	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Malbranchea umbrina D16		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 malbranketon B (NP0351889)

MOL for NP0351889 (malbranketon B)

3D MOL for NP0351889 (malbranketon B)

3D SDF for NP0351889 (malbranketon B)

3D-SDF for NP0351889 (malbranketon B)

PDB for NP0351889 (malbranketon B)

3D PDB for NP0351889 (malbranketon B)

SMILES for NP0351889 (malbranketon B)

INCHI for NP0351889 (malbranketon B)

Structure for NP0351889 (malbranketon B)

3D Structure for NP0351889 (malbranketon B)