NP-MRD: Showing NP-Card for Spiropatuol B (NP0353919)

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Record Information

Version

2.0

Created at

2026-04-12 15:50:37 UTC

Updated at

2026-04-13 01:02:20 UTC

NP-MRD ID

NP0353919

Natural Product DOI

https://doi.org/10.57994/8483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiropatuol B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112312582D          

 35 39  0  0  1  0            999 V2000
    0.8740    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5689    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    1.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.2192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6915   -0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.7832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2711   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7950    0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3168    0.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1168    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.6174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7011   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7232   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -0.3612    0.0000 C   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
  3  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
 30 28  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 35  1  6  0  0  0
M  END


  Mrv2104 05112312582D          

 35 39  0  0  1  0            999 V2000
    0.8740    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5689    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    1.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.2192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6915   -0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.7832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2711   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7950    0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3168    0.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1168    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.6174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7011   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7232   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -0.3612    0.0000 C   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
  3  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
 30 28  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0353919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@@]1([H])C[C@@]13C[C@]2(C)O[C@@]11O[C@H](C[C@@]1(C)C(O)=C(C(=O)CC(C)C)C3=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O6/c1-14(2)10-18(28)20-21(29)23(5)12-19(15(3)4)32-27(23)26(22(20)30)11-17-16(8-9-24(17,6)31)25(7,13-26)33-27/h14,16-17,19,29,31H,3,8-13H2,1-2,4-7H3/t16-,17+,19-,23+,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
NEKOMRCNLJMECZ-NGFHEZKTSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.595

> <EXACT_MASS>
458.266838944

$$$$

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  C   UNK     0       1.632   1.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.899   0.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.929   2.174   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.624   2.992   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.286   2.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.318   4.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.667   5.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.699   6.686   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.049   7.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.382   7.484   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.001   5.202   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.605   2.124   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.945   2.883   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.131  -0.409   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.157  -1.720   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.624  -1.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.506  -2.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.864  -4.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.970  -2.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.452   0.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.560   0.563   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.084   1.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.400   0.364   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.925   0.579   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.551   2.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.372   1.107   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.600  -0.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.493  -1.875   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       8.739   1.866   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       8.133  -1.152   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.909  -0.218   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       6.594  -1.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.950  -3.378   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.941  -1.921   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.177  -0.674   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14   20                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    5   13   21                                                  
CONECT   13   12                                                            
CONECT   14    2   15   21   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16    2                                                       
CONECT   21   14   12   22   35                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   29   30                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   30                                                       
CONECT   29   23                                                            
CONECT   30   23   28   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   14                                                       
CONECT   35   32   21                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₆

Average Mass

458.5950 Da

Monoisotopic Mass

458.26684 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)O[C@@]11O[C@H](C[C@@]1(C)C(O)=C(C(=O)CC(C)C)C3=O)C(C)=C

InChI Identifier

InChI=1S/C27H38O6/c1-14(2)10-18(28)20-21(29)23(5)12-19(15(3)4)32-27(23)26(22(20)30)11-17-16(8-9-24(17,6)31)25(7,13-26)33-27/h14,16-17,19,29,31H,3,8-13H2,1-2,4-7H3/t16-,17+,19-,23+,24-,25+,26+,27-/m1/s1

InChI Key

NEKOMRCNLJMECZ-NGFHEZKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, 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, 400 MHz, C5D5N, experimental)	[email protected]	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Zhengyi Shi	2026-04-12	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, 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, 400 MHz, C5D5N, 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, 400 MHz, C5D5N, 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, C5D5N, 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, 400 MHz, C5D5N, 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 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 B (NP0353919)

MOL for NP0353919 (Spiropatuol B)

3D MOL for NP0353919 (Spiropatuol B)

3D SDF for NP0353919 (Spiropatuol B)

3D-SDF for NP0353919 (Spiropatuol B)

PDB for NP0353919 (Spiropatuol B)

3D PDB for NP0353919 (Spiropatuol B)

SMILES for NP0353919 (Spiropatuol B)

INCHI for NP0353919 (Spiropatuol B)

Structure for NP0353919 (Spiropatuol B)

3D Structure for NP0353919 (Spiropatuol B)