NP-MRD: Showing NP-Card for Spiroeutypetide Bs (NP0352181)

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Record Information

Version

2.0

Created at

2026-01-23 02:09:36 UTC

Updated at

2026-03-04 03:37:00 UTC

NP-MRD ID

NP0352181

Natural Product DOI

https://doi.org/10.57994/5266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiroeutypetide Bs

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202323242D          

 39 42  0  0  1  0            999 V2000
   -0.0670   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0940    0.7267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9575    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    3.1393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    3.8431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    2.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    5.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1863   -1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -1.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9126   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7195   -1.7529    0.0000 H   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
  4  3  1  6  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  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  2  0  0  0  0
  4 23  1  1  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 34 26  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38  2  1  0  0  0  0
 38 39  1  6  0  0  0
M  END


  Mrv2104 02202323242D          

 39 42  0  0  1  0            999 V2000
   -0.0670   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0940    0.7267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9575    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    3.1393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    3.8431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    2.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    5.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1863   -1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -1.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9126   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7195   -1.7529    0.0000 H   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
  4  3  1  6  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  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  2  0  0  0  0
  4 23  1  1  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 34 26  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38  2  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0352181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC(=O)[C@]2([H])C=C[C@@H](C)C3(C(=O)CCCC3=O)[C@]12[H])[C@@H](C)OC(=O)C(OC)(C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F3O7/c1-14-12-13-17-20(24(14)18(30)10-7-11-19(24)31)21(36-22(17)32)15(2)35-23(33)25(34-3,26(27,28)29)16-8-5-4-6-9-16/h4-6,8-9,12-15,17,20-21H,7,10-11H2,1-3H3/t14-,15-,17-,20+,21-,25?/m1/s1

> <INCHI_KEY>
MTXRKLQOVZDYGT-JCZCBZTKSA-N

> <FORMULA>
C26H27F3O7

> <MOLECULAR_WEIGHT>
508.49

> <EXACT_MASS>
508.170887698

$$$$

HEADER    PROTEIN                                 20-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-23         0                                  
HETATM    1  O   UNK     0      -0.125  -2.089   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.406  -1.596   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.860  -0.124   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.131  -0.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.909   1.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.521   1.589   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.685   2.965   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.901   3.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.689   5.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.163   5.225   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.217   6.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.214   5.648   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       7.740   5.860   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       6.002   7.174   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       6.426   4.123   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       4.477   6.962   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.050   7.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.838   9.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.053  10.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.480   9.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.692   7.908   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.327   3.332   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       2.252  -1.709   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       3.898  -1.559   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.081  -3.088   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       5.314  -2.165   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.130  -0.636   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.362   0.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.778  -0.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.962  -1.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.729  -2.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.413  -4.573   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.867   0.347   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.497  -3.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.304  -3.972   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.265  -4.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.849  -4.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.665  -2.483   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.343  -3.272   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   12   16                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    8                                                            
CONECT   23    4                                                            
CONECT   24    4   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27   31   34                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   24    2   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇F₃O₇

Average Mass

508.4900 Da

Monoisotopic Mass

508.17089 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC(=O)[C@]2([H])C=C[C@@H](C)C3(C(=O)CCCC3=O)[C@]12[H])[C@@H](C)OC(=O)C(OC)(C1=CC=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C26H27F3O7/c1-14-12-13-17-20(24(14)18(30)10-7-11-19(24)31)21(36-22(17)32)15(2)35-23(33)25(34-3,26(27,28)29)16-8-5-4-6-9-16/h4-6,8-9,12-15,17,20-21H,7,10-11H2,1-3H3/t14-,15-,17-,20+,21-,25?/m1/s1

InChI Key

MTXRKLQOVZDYGT-JCZCBZTKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	huangqingxia	2026-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	huangqingxia	2026-01-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 Spiroeutypetide Bs (NP0352181)

MOL for NP0352181 (Spiroeutypetide Bs)

3D MOL for NP0352181 (Spiroeutypetide Bs)

3D SDF for NP0352181 (Spiroeutypetide Bs)

3D-SDF for NP0352181 (Spiroeutypetide Bs)

PDB for NP0352181 (Spiroeutypetide Bs)

3D PDB for NP0352181 (Spiroeutypetide Bs)

SMILES for NP0352181 (Spiroeutypetide Bs)

INCHI for NP0352181 (Spiroeutypetide Bs)

Structure for NP0352181 (Spiroeutypetide Bs)

3D Structure for NP0352181 (Spiroeutypetide Bs)