NP-MRD: Showing NP-Card for Enceleamycin A (NP0331405)

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Record Information

Version

2.0

Created at

2022-12-23 12:13:45 UTC

Updated at

2024-09-03 04:15:40 UTC

NP-MRD ID

NP0331405

Natural Product DOI

https://doi.org/10.57994/0354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enceleamycin A

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232213132D          

 29 33  0  0  1  0            999 V2000
    1.8922   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3236    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.0765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9053    0.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7218   -0.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2155   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    0.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2680    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    1.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    1.8407    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 17  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END


  Mrv1652312232213132D          

 29 33  0  0  1  0            999 V2000
    1.8922   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3236    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.0765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9053    0.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7218   -0.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2155   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    0.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2680    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    1.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    1.8407    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 17  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(O)=C2C(=O)C3=C(C(=O)C2=C1[H])[C@@]1([H])O[C@@]2([H])O[C@H](C)[C@@]2(O)[C@@]1(C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-6-17(21)15(22-6)23-14-10-11(19)7-4-3-5-8(18)9(7)12(20)13(10)24-16(14,17)2/h3-6,14-15,18,21H,1-2H3/t6-,14-,15-,16+,17+/m1/s1

> <INCHI_KEY>
VOJPFGGBVWVSLU-XVURJJBWSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

$$$$

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       3.532  -2.660   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.753  -1.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.183  -0.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.404   0.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.921   1.220   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       6.204   2.583   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       7.639  -0.143   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.156   0.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.681  -0.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.602  -1.336   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.901   1.422   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.177  -1.422   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.377   1.642   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.834   3.113   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0       7.996   2.323   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.356  -1.506   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.564  -1.246   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.543  -0.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.113  -0.754   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.892  -2.278   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.097   0.199   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -1.527  -0.372   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       0.124   1.723   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.085   2.676   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.554   2.294   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.775   3.818   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       2.764   1.341   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.194   1.912   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.415   3.436   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8   16   17                                             
CONECT    8    7    9   12   13                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   13                                                       
CONECT   12    8                                                            
CONECT   13    8   11   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    5                                                       
CONECT   16    7                                                            
CONECT   17    7    3                                                       
CONECT   18    2   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27    4   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Mass

330.2920 Da

Monoisotopic Mass

330.07395 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(O)=C2C(=O)C3=C(C(=O)C2=C1[H])[C@@]1([H])O[C@@]2([H])O[C@H](C)[C@@]2(O)[C@@]1(C)O3

InChI Identifier

InChI=1S/C17H14O7/c1-6-17(21)15(22-6)23-14-10-11(19)7-4-3-5-8(18)9(7)12(20)13(10)24-16(14,17)2/h3-6,14-15,18,21H,1-2H3/t6-,14-,15-,16+,17+/m1/s1

InChI Key

VOJPFGGBVWVSLU-XVURJJBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, 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, CD3CN, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3CN, experimental)	sg.dastager@ncl.res.in	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, 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, CD3CN, 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 A (NP0331405)

MOL for NP0331405 (Enceleamycin A)

3D MOL for NP0331405 (Enceleamycin A)

3D SDF for NP0331405 (Enceleamycin A)

3D-SDF for NP0331405 (Enceleamycin A)

PDB for NP0331405 (Enceleamycin A)

3D PDB for NP0331405 (Enceleamycin A)

SMILES for NP0331405 (Enceleamycin A)

INCHI for NP0331405 (Enceleamycin A)

Structure for NP0331405 (Enceleamycin A)

3D Structure for NP0331405 (Enceleamycin A)