NP-MRD: Showing NP-Card for 13-Hydroxy-7-deoxypaneolilludinic acid (NP0331377)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-12-23 08:11:26 UTC

Updated at

2026-02-17 07:01:58 UTC

NP-MRD ID

NP0331377

Natural Product DOI

https://doi.org/10.57994/0318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Hydroxy-7-deoxypaneolilludinic acid

Description

13-Hydroxy-7-deoxypaneolilludinic acid was first documented in 2022 (PMID: 35073082).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       4.982   1.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.383   0.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.872   0.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.162   0.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.360  -0.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.197   1.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.735   1.113   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.495   2.561   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.734  -0.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.811  -1.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.273  -1.464   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.785  -1.069   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.186  -2.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.698  -2.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.611  -3.251   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.013  -4.738   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.297  -0.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.810  -1.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.206   0.414   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   10                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    5   11                                                       
CONECT   11    3   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    2   18   19                                             
CONECT   18   17   19                                                       
CONECT   19   18   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₃

Average Mass

250.3380 Da

Monoisotopic Mass

250.15689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O

InChI Identifier

InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1

InChI Key

CDSMHPSXRIKFJJ-SUNKGSAMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Phellinus orientoasiaticus		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 13-Hydroxy-7-deoxypaneolilludinic acid (NP0331377)

MOL for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

3D MOL for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

3D SDF for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

3D-SDF for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

PDB for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

3D PDB for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

SMILES for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

INCHI for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

Structure for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)

3D Structure for NP0331377 (13-Hydroxy-7-deoxypaneolilludinic acid)