NP-MRD: Showing NP-Card for Embleyamycin A (NP0352477)

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Record Information

Version

2.0

Created at

2026-02-12 03:45:10 UTC

Updated at

2026-03-02 03:38:18 UTC

NP-MRD ID

NP0352477

Natural Product DOI

https://doi.org/10.57994/6408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Embleyamycin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03132300582D          

 36 40  0  0  1  0            999 V2000
    0.2889    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2889    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    2.4943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1139    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5889    3.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0014    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    4.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    3.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    2.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    2.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 O   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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 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
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
  9 19  1  6  0  0  0
  9 20  1  0  0  0  0
  5 20  1  1  0  0  0
  5 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 24 36  1  0  0  0  0
M  END


  Mrv2104 03132300582D          

 36 40  0  0  1  0            999 V2000
    0.2889    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2889    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    2.4943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1139    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5889    3.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0014    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    4.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    3.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    2.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    2.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 O   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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 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
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
  9 19  1  6  0  0  0
  9 20  1  0  0  0  0
  5 20  1  1  0  0  0
  5 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CCC[C@]2(CC[C@@H](C)[C@@H](CC3=NC4=C(O3)C=CC(N)=C4C(O)=O)O2)O1)[C@H](C)C(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O6/c1-14-9-11-26(10-3-6-18(34-26)15(2)24(30)17-5-4-12-28-17)35-20(14)13-21-29-23-19(33-21)8-7-16(27)22(23)25(31)32/h4-5,7-8,12,14-15,18,20,28H,3,6,9-11,13,27H2,1-2H3,(H,31,32)/t14-,15+,18+,20-,26+/m1/s1

> <INCHI_KEY>
SCEDSALVKLGXQY-CWXAUNMXSA-N

> <FORMULA>
C26H31N3O6

> <MOLECULAR_WEIGHT>
481.549

> <EXACT_MASS>
481.22128573

$$$$

HEADER    PROTEIN                                 13-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-23         0                                  
HETATM    1  C   UNK     0       0.539   0.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.309   1.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.539   3.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   4.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.849   4.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.079   5.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.849   7.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.389   7.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.159   5.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.699   5.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.469   4.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.469   7.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.009   7.323   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.914   8.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.379   8.093   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.379   6.553   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.914   6.078   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       6.699   8.657   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       5.929   4.656   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       4.389   4.656   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.619   3.322   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.849   1.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.619   0.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.159   0.655   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.064  -0.591   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.529  -0.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.529   1.425   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.863   2.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.196   1.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.196  -0.115   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.530  -0.885   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.863  -0.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.863  -2.425   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.529  -3.195   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.196  -3.195   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.064   1.901   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19   20                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   12                                                            
CONECT   19    9                                                            
CONECT   20    9    5                                                       
CONECT   21    5   22                                                       
CONECT   22    2   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁N₃O₆

Average Mass

481.5490 Da

Monoisotopic Mass

481.22129 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCC[C@]2(CC[C@@H](C)[C@@H](CC3=NC4=C(O3)C=CC(N)=C4C(O)=O)O2)O1)[C@H](C)C(=O)C1=CC=CN1

InChI Identifier

InChI=1S/C26H31N3O6/c1-14-9-11-26(10-3-6-18(34-26)15(2)24(30)17-5-4-12-28-17)35-20(14)13-21-29-23-19(33-21)8-7-16(27)22(23)25(31)32/h4-5,7-8,12,14-15,18,20,28H,3,6,9-11,13,27H2,1-2H3,(H,31,32)/t14-,15+,18+,20-,26+/m1/s1

InChI Key

SCEDSALVKLGXQY-CWXAUNMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Xin Li	2026-02-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Embleya sp. L77		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 Embleyamycin A (NP0352477)

MOL for NP0352477 (Embleyamycin A)

3D MOL for NP0352477 (Embleyamycin A)

3D SDF for NP0352477 (Embleyamycin A)

3D-SDF for NP0352477 (Embleyamycin A)

PDB for NP0352477 (Embleyamycin A)

3D PDB for NP0352477 (Embleyamycin A)

SMILES for NP0352477 (Embleyamycin A)

INCHI for NP0352477 (Embleyamycin A)

Structure for NP0352477 (Embleyamycin A)

3D Structure for NP0352477 (Embleyamycin A)