NP-MRD: Showing NP-Card for Enceleamycin B (NP0331403)

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Record Information

Version

2.0

Created at

2022-12-23 12:11:13 UTC

Updated at

2024-09-03 04:15:39 UTC

NP-MRD ID

NP0331403

Natural Product DOI

https://doi.org/10.57994/0352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enceleamycin B

Description

Enceleamycin B was first documented in 2022 (PMID: 35486880).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232213112D          

 32 36  0  0  1  0            999 V2000
    2.1524   -1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9508   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9374    1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4638    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9106    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.6086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4834    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7726    2.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    1.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    2.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  6  0  0  0
  9 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END


  Mrv1652312232213112D          

 32 36  0  0  1  0            999 V2000
    2.1524   -1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9508   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9374    1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4638    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9106    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.6086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4834    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7726    2.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    1.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    2.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  6  0  0  0
  9 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(O)=C2C(=C1[H])C(=O)[C@@]1(O)[C@@]3([H])O[C@]([H])(O)C4(O[C@]4([H])C)[C@@]3(C)O[C@]1(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3/t6-,12+,13+,14+,15-,16?,17-/m1/s1

> <INCHI_KEY>
ORFTVJKBOBEVKY-JUZGNRACSA-N

> <FORMULA>
C17H16O9

> <MOLECULAR_WEIGHT>
364.306

> <EXACT_MASS>
364.079432095

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  O   UNK     0       4.018  -2.295   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.009  -0.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.339   0.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.508  -1.509   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.330   1.562   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.483   3.094   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.792   2.046   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.332   2.054   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       7.704   0.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.166   1.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.699   1.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.102   1.770   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      10.450   2.656   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       9.800  -0.115   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.158   2.829   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.909   4.348   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      10.399   3.741   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.691   3.297   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.616  -0.436   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.806  -0.446   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.672   0.007   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.342  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.351  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.004  -0.007   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.325  -0.785   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -0.004   1.533   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.342   2.295   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       1.325   2.310   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.317   3.850   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       2.663   1.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.993   2.325   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.984   3.865   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5   20                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   31                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10   19   20                                             
CONECT   10    9   11   14   15                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   10                                                       
CONECT   15   10   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15    7                                                       
CONECT   19    9                                                            
CONECT   20    9    3                                                       
CONECT   21    2   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₉

Average Mass

364.3060 Da

Monoisotopic Mass

364.07943 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(O)=C2C(=C1[H])C(=O)[C@@]1(O)[C@@]3([H])O[C@]([H])(O)C4(O[C@]4([H])C)[C@@]3(C)O[C@]1(O)C2=O

InChI Identifier

InChI=1S/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3/t6-,12+,13+,14+,15-,16?,17-/m1/s1

InChI Key

ORFTVJKBOBEVKY-JUZGNRACSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. MCC 0218		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

Not Available

Showing NP-Card for Enceleamycin B (NP0331403)

MOL for NP0331403 (Enceleamycin B)

3D MOL for NP0331403 (Enceleamycin B)

3D SDF for NP0331403 (Enceleamycin B)

3D-SDF for NP0331403 (Enceleamycin B)

PDB for NP0331403 (Enceleamycin B)

3D PDB for NP0331403 (Enceleamycin B)

SMILES for NP0331403 (Enceleamycin B)

INCHI for NP0331403 (Enceleamycin B)

Structure for NP0331403 (Enceleamycin B)

3D Structure for NP0331403 (Enceleamycin B)