NP-MRD: Showing NP-Card for Nellielloside A (NP0352887)

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Record Information

Version

2.0

Created at

2026-02-15 23:50:45 UTC

Updated at

2026-02-16 00:05:23 UTC

NP-MRD ID

NP0352887

Natural Product DOI

https://doi.org/10.57994/7183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nellielloside A

Description

Nellielloside A was first documented in 2020 (PMID: 31961676).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162321032D          

 26 29  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    5.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    5.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2704    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  1  0  0  0
  6 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END


  Mrv2104 03162321032D          

 26 29  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    5.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    5.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2704    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  1  0  0  0
  6 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COC(=O)C4=CC=CN4)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N6O5/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-25-15(24)7-2-1-3-17-7/h1-3,5-6,8,10-11,14,17,22-23H,4H2,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
NWBMEZSCKMLUTH-IDTAVKCVSA-N

> <FORMULA>
C15H16N6O5

> <MOLECULAR_WEIGHT>
360.33

> <EXACT_MASS>
360.118217639

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.405   3.956   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.405   5.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.651   6.402   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.490   7.933   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.736   8.838   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.143   8.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.575  10.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.719  11.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.093  12.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.561  12.646   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.241  11.140   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.941   5.972   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.465   7.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.035   4.726   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.505   4.726   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    7   22                                                  
CONECT   22   21                                                            
CONECT   23    6    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆N₆O₅

Average Mass

360.3300 Da

Monoisotopic Mass

360.11822 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COC(=O)C4=CC=CN4)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C15H16N6O5/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-25-15(24)7-2-1-3-17-7/h1-3,5-6,8,10-11,14,17,22-23H,4H2,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1

InChI Key

NWBMEZSCKMLUTH-IDTAVKCVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Nelliella nelliiformis		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 Nellielloside A (NP0352887)

MOL for NP0352887 (Nellielloside A)

3D MOL for NP0352887 (Nellielloside A)

3D SDF for NP0352887 (Nellielloside A)

3D-SDF for NP0352887 (Nellielloside A)

PDB for NP0352887 (Nellielloside A)

3D PDB for NP0352887 (Nellielloside A)

SMILES for NP0352887 (Nellielloside A)

INCHI for NP0352887 (Nellielloside A)

Structure for NP0352887 (Nellielloside A)

3D Structure for NP0352887 (Nellielloside A)