NP-MRD: Showing NP-Card for Fissistidin (NP0352006)

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Record Information

Version

2.0

Created at

2025-12-11 15:45:20 UTC

Updated at

2026-06-01 03:35:05 UTC

NP-MRD ID

NP0352006

Natural Product DOI

https://doi.org/10.57994/5079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fissistidin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01092313042D          

 40 43  0  0  1  0            999 V2000
   -2.3512   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  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
    0.7145    1.2375    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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 19  1  0  0  0  0
 34 35  1  1  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 01092313042D          

 40 43  0  0  1  0            999 V2000
   -2.3512   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  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
    0.7145    1.2375    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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 19  1  0  0  0  0
 34 35  1  1  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C)=C[C@]1([H])[C@H](CC[C@]2(C)OC1=C(C(=O)\C=C\C2=CC=CC=C2)C(OC)=C(O)C(OC)=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O6/c1-19(2)22-16-17-32(4,24-14-12-20(3)18-23(22)24)38-30-26(25(33)15-13-21-10-8-7-9-11-21)29(36-5)27(34)31(37-6)28(30)35/h7-11,13,15,18-19,22-24,34-35H,12,14,16-17H2,1-6H3/b15-13+/t22-,23-,24+,32+/m1/s1

> <INCHI_KEY>
LFUNTTOXJXAGHA-FXGJRKLESA-N

> <FORMULA>
C32H40O6

> <MOLECULAR_WEIGHT>
520.666

> <EXACT_MASS>
520.282489008

$$$$

HEADER    PROTEIN                                 09-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-23         0                                  
HETATM    1  O   UNK     0      -4.389  -3.190   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.872  -3.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.346  -4.905   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.336  -6.084   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.852  -5.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.829  -5.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.302  -6.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.214  -6.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.204  -5.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.721  -5.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.711  -4.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.227  -5.062   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.754  -6.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.764  -7.689   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.247  -7.421   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.292  -7.799   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.161  -3.992   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.677  -4.260   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   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  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -0.366  -2.545   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.624  -1.365   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.882  -2.278   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.409  -0.831   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.926  -0.563   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   17                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7                                                            
CONECT   17    6   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   27   19   35                                             
CONECT   35   34                                                            
CONECT   36   17   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₆

Average Mass

520.6660 Da

Monoisotopic Mass

520.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(C)=C[C@]1([H])[C@H](CC[C@]2(C)OC1=C(C(=O)\C=C\C2=CC=CC=C2)C(OC)=C(O)C(OC)=C1O)C(C)C

InChI Identifier

InChI=1S/C32H40O6/c1-19(2)22-16-17-32(4,24-14-12-20(3)18-23(22)24)38-30-26(25(33)15-13-21-10-8-7-9-11-21)29(36-5)27(34)31(37-6)28(30)35/h7-11,13,15,18-19,22-24,34-35H,12,14,16-17H2,1-6H3/b15-13+/t22-,23-,24+,32+/m1/s1

InChI Key

LFUNTTOXJXAGHA-FXGJRKLESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 699 MHz, CD3CN, experimental)	[email protected]	ICSN-CNRS	Isabel Ramon Martinez	2025-12-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fissistigma litseifolium		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 Fissistidin (NP0352006)

MOL for NP0352006 (Fissistidin)

3D MOL for NP0352006 (Fissistidin)

3D SDF for NP0352006 (Fissistidin)

3D-SDF for NP0352006 (Fissistidin)

PDB for NP0352006 (Fissistidin)

3D PDB for NP0352006 (Fissistidin)

SMILES for NP0352006 (Fissistidin)

INCHI for NP0352006 (Fissistidin)

Structure for NP0352006 (Fissistidin)

3D Structure for NP0352006 (Fissistidin)