NP-MRD: Showing NP-Card for Gerardiin J (NP0353074)

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Record Information

Version

2.0

Created at

2026-02-17 09:06:45 UTC

Updated at

2026-02-17 12:01:53 UTC

NP-MRD ID

NP0353074

Natural Product DOI

https://doi.org/10.57994/7416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gerardiin J

Description

Gerardiin J was first documented in 2020 (PMID: 33054206).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182306192D          

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M  END


  Mrv2104 03182306192D          

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   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0353074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CCC3=C(C(=CC(O)=C3)C3CC4=C(O)C=C5CCC6=C(C)C(O)=CC=C6C5=C4C=C3)C2=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H30O4/c1-17-23-7-5-21-15-32(38)29-14-19(3-8-27(29)33(21)25(23)9-11-30(17)36)28-16-22(35)13-20-4-6-24-18(2)31(37)12-10-26(24)34(20)28/h3,8-13,15-16,19,35-38H,4-7,14H2,1-2H3

> <INCHI_KEY>
FAJHKLSYJLCRIO-UHFFFAOYNA-N

> <FORMULA>
C34H30O4

> <MOLECULAR_WEIGHT>
502.61

> <EXACT_MASS>
502.214409446

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14   35                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   19   30                                                  
CONECT   30   29   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   14                                                       
CONECT   33   23                                                            
CONECT   34   17                                                            
CONECT   35   13   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    6                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀O₄

Average Mass

502.6100 Da

Monoisotopic Mass

502.21441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C2CCC3=C(C(=CC(O)=C3)C3CC4=C(O)C=C5CCC6=C(C)C(O)=CC=C6C5=C4C=C3)C2=CC=C1O

InChI Identifier

InChI=1/C34H30O4/c1-17-23-7-5-21-15-32(38)29-14-19(3-8-27(29)33(21)25(23)9-11-30(17)36)28-16-22(35)13-20-4-6-24-18(2)31(37)12-10-26(24)34(20)28/h3,8-13,15-16,19,35-38H,4-7,14H2,1-2H3

InChI Key

FAJHKLSYJLCRIO-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juncus gerardii		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 Gerardiin J (NP0353074)

MOL for NP0353074 (Gerardiin J)

3D MOL for NP0353074 (Gerardiin J)

3D SDF for NP0353074 (Gerardiin J)

3D-SDF for NP0353074 (Gerardiin J)

PDB for NP0353074 (Gerardiin J)

3D PDB for NP0353074 (Gerardiin J)

SMILES for NP0353074 (Gerardiin J)

INCHI for NP0353074 (Gerardiin J)

Structure for NP0353074 (Gerardiin J)

3D Structure for NP0353074 (Gerardiin J)