NP-MRD: Showing NP-Card for Spiropatuol E (NP0353922)

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Record Information

Version

2.0

Created at

2026-04-12 16:09:00 UTC

Updated at

2026-04-13 01:02:22 UTC

NP-MRD ID

NP0353922

Natural Product DOI

https://doi.org/10.57994/8486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiropatuol E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112313172D          

 36 40  0  0  1  0            999 V2000
    3.2019   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.7646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7358   -2.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9488   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2518   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -2.2613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8508   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -2.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1630   -3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6505   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2397   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -1.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0188   -0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -4.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -4.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -3.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 26 28  2  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END


  Mrv2104 05112313172D          

 36 40  0  0  1  0            999 V2000
    3.2019   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.7646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7358   -2.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9488   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2518   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -2.2613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8508   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -2.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1630   -3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6505   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2397   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -1.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0188   -0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -4.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -4.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -3.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 26 28  2  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@@]1([H])C[C@@]13C[C@]2(C)OC1=C(C(=O)CC(C)C)C(=O)[C@]1(C)C[C@H](O[C@]31O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O7/c1-14(2)10-17(28)19-20(29)23(5)12-18(22(3,4)30)33-27(23,32)26-11-16-15(8-9-24(16,6)31)25(7,13-26)34-21(19)26/h14-16,18,30-32H,8-13H2,1-7H3/t15-,16+,18+,23+,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
XMJDGCFLNDNTDR-LUYDRRGPSA-N

> <FORMULA>
C27H40O7

> <MOLECULAR_WEIGHT>
476.61

> <EXACT_MASS>
476.277403628

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  O   UNK     0       5.977  -2.522   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.644  -3.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.240  -3.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.771  -4.388   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.477  -1.763   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.969  -1.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.337  -0.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.741   0.587   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.704   1.359   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.933  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.205  -2.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.917  -4.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.188  -4.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.366  -5.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.638  -6.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.058  -3.864   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.548  -3.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.636  -1.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.201  -1.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.914  -0.531   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.908  -0.008   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       7.522  -3.969   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       8.226  -2.568   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       7.502  -1.209   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       6.606  -2.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.718  -5.863   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.234  -6.533   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.260  -6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.029  -7.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.595  -8.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.364 -10.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.567 -10.993   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.930 -10.593   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.232  -8.909   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.043  -5.463   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.617  -6.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   12                                             
CONECT    3    2    4   11   35                                             
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    6    3                                                       
CONECT   12    2   13   25   26                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   27                                             
CONECT   15   14                                                            
CONECT   16   14   17   22   23                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   16   19   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   12                                                       
CONECT   26   12   27   28                                                  
CONECT   27   26   14                                                       
CONECT   28   26   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29                                                            
CONECT   35   28    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₇

Average Mass

476.6100 Da

Monoisotopic Mass

476.27740 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@](C)(O)[C@@]1([H])C[C@@]13C[C@]2(C)OC1=C(C(=O)CC(C)C)C(=O)[C@]1(C)C[C@H](O[C@]31O)C(C)(C)O

InChI Identifier

InChI=1S/C27H40O7/c1-14(2)10-17(28)19-20(29)23(5)12-18(22(3,4)30)33-27(23,32)26-11-16-15(8-9-24(16,6)31)25(7,13-26)34-21(19)26/h14-16,18,30-32H,8-13H2,1-7H3/t15-,16+,18+,23+,24-,25+,26-,27+/m1/s1

InChI Key

XMJDGCFLNDNTDR-LUYDRRGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum patulum		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 Spiropatuol E (NP0353922)

MOL for NP0353922 (Spiropatuol E)

3D MOL for NP0353922 (Spiropatuol E)

3D SDF for NP0353922 (Spiropatuol E)

3D-SDF for NP0353922 (Spiropatuol E)

PDB for NP0353922 (Spiropatuol E)

3D PDB for NP0353922 (Spiropatuol E)

SMILES for NP0353922 (Spiropatuol E)

INCHI for NP0353922 (Spiropatuol E)

Structure for NP0353922 (Spiropatuol E)

3D Structure for NP0353922 (Spiropatuol E)