NP-MRD: Showing NP-Card for Tubulosine Nβ5-oxide (NP0352413)

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Record Information

Version

2.0

Created at

2026-02-10 04:46:25 UTC

Updated at

2026-02-10 08:01:41 UTC

NP-MRD ID

NP0352413

Natural Product DOI

https://doi.org/10.57994/6116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tubulosine Nβ5-oxide

Description

Tubulosine Nβ5-oxide was first documented in 2020 (PMID: 32372642).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03112301592D          

 37 42  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -2.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
M  CHG  2   7   1  24   1
M  END


  Mrv2104 03112301592D          

 37 42  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -2.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
M  CHG  2   7   1  24   1
M  END
> <DATABASE_ID>
NP0352413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](C[C@H]3[NH2+]CCC4=C3NC3=CC=C(O)C=C43)[C@@H](CC)C[N@@+]1(O)CCC1=C2C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N3O4/c1-4-17-16-32(34)10-8-18-13-27(35-2)28(36-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,34H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-,32-/m0/s1

> <INCHI_KEY>
DCDGNLWCZZPUMI-KNUZUNBXSA-P

> <FORMULA>
C29H39N3O4

> <MOLECULAR_WEIGHT>
493.647

> <EXACT_MASS>
493.292959588

$$$$

HEADER    PROTEIN                                 11-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAR-23         0                                  
HETATM    1  H   UNK     0       3.644   2.104   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.804  -0.564   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.328  -4.696   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.574  -5.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.735  -7.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.142  -7.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.387  -6.854   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.794  -7.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.226  -5.322   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.820  -4.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.184   2.104   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   10   13                                                  
CONECT   20    4   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28    2   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉N₃O₄

Average Mass

493.6470 Da

Monoisotopic Mass

493.29296 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](C[C@H]3[NH2+]CCC4=C3NC3=CC=C(O)C=C43)[C@@H](CC)C[N@@+]1(O)CCC1=C2C=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C29H37N3O4/c1-4-17-16-32(34)10-8-18-13-27(35-2)28(36-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,34H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-,32-/m0/s1

InChI Key

DCDGNLWCZZPUMI-KNUZUNBXSA-P

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	2026-02-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Alangium villosum		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 Tubulosine Nβ5-oxide (NP0352413)

MOL for NP0352413 (Tubulosine Nβ5-oxide)

3D MOL for NP0352413 (Tubulosine Nβ5-oxide)

3D SDF for NP0352413 (Tubulosine Nβ5-oxide)

3D-SDF for NP0352413 (Tubulosine Nβ5-oxide)

PDB for NP0352413 (Tubulosine Nβ5-oxide)

3D PDB for NP0352413 (Tubulosine Nβ5-oxide)

SMILES for NP0352413 (Tubulosine Nβ5-oxide)

INCHI for NP0352413 (Tubulosine Nβ5-oxide)

Structure for NP0352413 (Tubulosine Nβ5-oxide)

3D Structure for NP0352413 (Tubulosine Nβ5-oxide)