NP-MRD: Showing NP-Card for Alpinin C (NP0352453)

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Record Information

Version

2.0

Created at

2026-02-11 08:55:28 UTC

Updated at

2026-04-19 03:35:12 UTC

NP-MRD ID

NP0352453

Natural Product DOI

https://doi.org/10.57994/6338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alpinin C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03122306082D          

 43 46  0  0  1  0            999 V2000
    5.9071   -2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1265   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1771   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END


  Mrv2104 03122306082D          

 43 46  0  0  1  0            999 V2000
    5.9071   -2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5274   -0.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5274    7.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8776    8.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3375   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0352453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H](CCC2=CC=CC=C2)CC(=O)CCC2=CC=CC=C2)C=CC(CC\C=C\C(=O)CCC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O4/c1-42-39-29-34(19-11-12-20-35(40)25-21-31-13-5-2-6-14-31)24-28-38(39)43-37(27-23-33-17-9-4-10-18-33)30-36(41)26-22-32-15-7-3-8-16-32/h2-10,12-18,20,24,28-29,37H,11,19,21-23,25-27,30H2,1H3/b20-12+/t37-/m0/s1

> <INCHI_KEY>
SQEJKBBVGBOKEO-UBDGHJIASA-N

> <FORMULA>
C39H42O4

> <MOLECULAR_WEIGHT>
574.761

> <EXACT_MASS>
574.308309832

$$$$

HEADER    PROTEIN                                 12-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-23         0                                  
HETATM    1  O   UNK     0      11.027  -5.202   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.522  -3.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.010  -3.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.490  -4.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.482  -5.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.969  -5.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.465  -3.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.473  -2.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.986  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.531  -2.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.043  -2.874   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.051  -1.710   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.547  -0.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.035   0.037   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.027  -1.128   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.514  -0.837   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.531   1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.539   2.656   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.035   4.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.043   5.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.539   6.730   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.547   7.894   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.043   9.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.051  10.514   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.547  11.969   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.555  13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.051  14.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.059  15.752   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.571  15.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.076  14.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.067  12.842   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.531   9.641   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.051   2.365   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.555   0.910   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.547  -4.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.059  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.563  -6.075   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.076  -6.366   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.580  -7.821   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.571  -8.985   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.059  -8.694   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.555  -7.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   24                                                            
CONECT   34   19   35                                                       
CONECT   35   34   14                                                       
CONECT   36   12   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂O₄

Average Mass

574.7610 Da

Monoisotopic Mass

574.30831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H](CCC2=CC=CC=C2)CC(=O)CCC2=CC=CC=C2)C=CC(CC\C=C\C(=O)CCC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C39H42O4/c1-42-39-29-34(19-11-12-20-35(40)25-21-31-13-5-2-6-14-31)24-28-38(39)43-37(27-23-33-17-9-4-10-18-33)30-36(41)26-22-32-15-7-3-8-16-32/h2-10,12-18,20,24,28-29,37H,11,19,21-23,25-27,30H2,1H3/b20-12+/t37-/m0/s1

InChI Key

SQEJKBBVGBOKEO-UBDGHJIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Jinan University	Zhen-Long Wu	2026-02-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Jinan University	Zhen-Long Wu	2026-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Jinan University	Zhen-Long Wu	2026-02-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alpinia officinarum		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 Alpinin C (NP0352453)

MOL for NP0352453 (Alpinin C)

3D MOL for NP0352453 (Alpinin C)

3D SDF for NP0352453 (Alpinin C)

3D-SDF for NP0352453 (Alpinin C)

PDB for NP0352453 (Alpinin C)

3D PDB for NP0352453 (Alpinin C)

SMILES for NP0352453 (Alpinin C)

INCHI for NP0352453 (Alpinin C)

Structure for NP0352453 (Alpinin C)

3D Structure for NP0352453 (Alpinin C)