NP-MRD: Showing NP-Card for Vosamidine B (NP0353828)

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Record Information

Version

2.0

Created at

2026-03-04 04:50:07 UTC

Updated at

2026-04-08 14:35:10 UTC

NP-MRD ID

NP0353828

Natural Product DOI

https://doi.org/10.57994/8389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vosamidine B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04022302012D          

 47 55  0  0  1  0            999 V2000
   -0.1823    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0718    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 19 46  1  0  0  0  0
 17 47  2  0  0  0  0
  4 47  1  0  0  0  0
M  CHG  1  40   1
M  END


  Mrv2104 04022302012D          

 47 55  0  0  1  0            999 V2000
   -0.1823    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8754   -2.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4051   -3.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -2.1861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7697   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3747   -3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 19 46  1  0  0  0  0
 17 47  2  0  0  0  0
  4 47  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
NP0353828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][N+]([H])=C1NC(=O)[C@@]2(CC3=CC4=C(O[C@@]5([H])NC6=NC7=C(C=C(OC8=CC2=C(O)C=C8)C(O)=C7)N6[C@@]45CC2=CC=C(O)C=C2)C=C3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N6O6/c33-29-35-27(42)31(37-29)13-16-3-8-25-20(9-16)32(14-15-1-4-17(39)5-2-15)28(44-25)36-30-34-21-11-24(41)26(12-22(21)38(30)32)43-18-6-7-23(40)19(31)10-18/h1-12,28,39-41H,13-14H2,(H,34,36)(H3,33,35,37,42)/p+1/t28-,31+,32+/m1/s1

> <INCHI_KEY>
OKFNBGVXMXUZJI-DPFTZIENSA-O

> <FORMULA>
C32H25N6O6

> <MOLECULAR_WEIGHT>
589.587

> <EXACT_MASS>
589.183008969

$$$$

HEADER    PROTEIN                                 02-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-23         0                                  
HETATM    1  O   UNK     0      -0.340   2.907   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.841   1.683   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.281   0.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.072  -0.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.763  -1.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.668  -0.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.316   1.239   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.867   1.678   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.407   1.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.936   0.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.453  -0.068   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.441   1.113   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.776   2.048   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.912   2.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.395   2.824   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.580  -2.855   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.126  -3.362   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.159  -4.902   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.634  -5.346   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.756  -6.611   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.512  -4.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.303  -2.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.733  -1.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.198  -1.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.542   0.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.420   1.363   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.395   3.092   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.954   1.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.611  -0.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.987  -4.525   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.020  -6.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.370  -6.805   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.687  -6.006   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.653  -4.467   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.641  -3.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.019  -1.792   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.194  -0.798   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.504  -1.609   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.137  -3.104   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.114  -1.429   0.000  0.00  0.00           N+1
HETATM   41  H   UNK     0      13.026  -2.669   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      12.731  -0.019   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0       8.601  -3.218   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.643  -5.026   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.303  -3.726   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.566  -6.572   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -0.806  -2.136   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    5   17   21                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   46                                             
CONECT   20   19                                                            
CONECT   21   19   16   22   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   21   31   45                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   11   43                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   43                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   39   44                                                  
CONECT   44   43                                                            
CONECT   45   34   30                                                       
CONECT   46   31   19                                                       
CONECT   47   17    4                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₅N₆O₆

Average Mass

589.5870 Da

Monoisotopic Mass

589.18301 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][N+]([H])=C1NC(=O)[C@@]2(CC3=CC4=C(O[C@@]5([H])NC6=NC7=C(C=C(OC8=CC2=C(O)C=C8)C(O)=C7)N6[C@@]45CC2=CC=C(O)C=C2)C=C3)N1

InChI Identifier

InChI=1S/C32H24N6O6/c33-29-35-27(42)31(37-29)13-16-3-8-25-20(9-16)32(14-15-1-4-17(39)5-2-15)28(44-25)36-30-34-21-11-24(41)26(12-22(21)38(30)32)43-18-6-7-23(40)19(31)10-18/h1-12,28,39-41H,13-14H2,(H,34,36)(H3,33,35,37,42)/p+1/t28-,31+,32+/m1/s1

InChI Key

OKFNBGVXMXUZJI-DPFTZIENSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
LRHSQMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	NCI-Frederick	Dong Wang	2026-03-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vosmaeropsis wilsoni		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 Vosamidine B (NP0353828)

MOL for NP0353828 (Vosamidine B)

3D MOL for NP0353828 (Vosamidine B)

3D SDF for NP0353828 (Vosamidine B)

3D-SDF for NP0353828 (Vosamidine B)

PDB for NP0353828 (Vosamidine B)

3D PDB for NP0353828 (Vosamidine B)

SMILES for NP0353828 (Vosamidine B)

INCHI for NP0353828 (Vosamidine B)

Structure for NP0353828 (Vosamidine B)

3D Structure for NP0353828 (Vosamidine B)