NP-MRD: Showing NP-Card for paraphaeospirone A (NP0351844)

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Record Information

Version

2.0

Created at

2025-11-11 10:46:27 UTC

Updated at

2025-11-11 12:00:49 UTC

NP-MRD ID

NP0351844

Natural Product DOI

https://doi.org/10.57994/4914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraphaeospirone A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05182303582D          

 26 31  0  0  1  0            999 V2000
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3106    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   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  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  6  0  0  0
  7  9  1  6  0  0  0
  8 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
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END


  Mrv2104 05182303582D          

 26 31  0  0  1  0            999 V2000
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3106    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   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  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  6  0  0  0
  7  9  1  6  0  0  0
  8 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
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CCC(=O)[C@@]23O[C@@]12[C@@H](O)CCC31OC2=CC=CC3=C2C(O1)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-6,14-15,21-22H,7-10H2/t14-,15-,19+,20-/m0/s1

> <INCHI_KEY>
HHBYKRXNMRTDDB-QPAVJXABSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

$$$$

HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  O   UNK     0       5.573   2.606   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.870  -0.760   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.046   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.693  -2.290   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.930  -3.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.280  -2.902   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.043  -1.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.807  -1.066   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.397   1.076   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.100   4.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.687   3.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.080   0.158   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2    8    9   14                                             
CONECT    8    7    5    9   10                                             
CONECT    9    8    7                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    7   13   15   16                                             
CONECT   15   14   23                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   15   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1CCC(=O)[C@@]23O[C@@]12[C@@H](O)CCC31OC2=CC=CC3=C2C(O1)=CC=C3

InChI Identifier

InChI=1S/C20H18O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-6,14-15,21-22H,7-10H2/t14-,15-,19+,20-/m0/s1

InChI Key

HHBYKRXNMRTDDB-QPAVJXABSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
DQFCOSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paraphaeosphaeria		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 paraphaeospirone A (NP0351844)

MOL for NP0351844 (paraphaeospirone A)

3D MOL for NP0351844 (paraphaeospirone A)

3D SDF for NP0351844 (paraphaeospirone A)

3D-SDF for NP0351844 (paraphaeospirone A)

PDB for NP0351844 (paraphaeospirone A)

3D PDB for NP0351844 (paraphaeospirone A)

SMILES for NP0351844 (paraphaeospirone A)

INCHI for NP0351844 (paraphaeospirone A)

Structure for NP0351844 (paraphaeospirone A)

3D Structure for NP0351844 (paraphaeospirone A)