NP-MRD: Showing NP-Card for Echinodin A (NP0354079)

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Record Information

Version

2.0

Created at

2026-06-16 00:18:45 UTC

Updated at

2026-06-16 04:01:33 UTC

NP-MRD ID

NP0354079

Natural Product DOI

https://doi.org/10.57994/8648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Echinodin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042323242D          

 35 39  0  0  0  0            999 V2000
    1.1502    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -1.4061    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
M  END


  Mrv2104 01042323242D          

 35 39  0  0  0  0            999 V2000
    1.1502    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -1.4061    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0354079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1C(OC(=O)C2=CC=CC=C2)C(OC(C)=O)C2(C)C3C4C(C)CCC4(O)C(C)C(O)CC123

> <INCHI_IDENTIFIER>
InChI=1/C29H40O6/c1-15(2)21-23(35-26(32)19-10-8-7-9-11-19)25(34-18(5)30)27(6)24-22-16(3)12-13-29(22,33)17(4)20(31)14-28(21,24)27/h7-11,15-17,20-25,31,33H,12-14H2,1-6H3

> <INCHI_KEY>
NYLPIUGEXUYCDD-UHFFFAOYNA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  O   UNK     0       2.147   3.253   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.607   3.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.140   4.627   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.186   1.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.561   0.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.089  -0.783   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.601  -1.077   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.611   0.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.123  -0.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.624  -1.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.136  -1.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.146  -0.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.645   0.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.134   0.953   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.110   1.541   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.037  -1.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.850  -3.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.080  -4.288   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.567  -3.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.384  -1.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.090   0.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.436   1.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.546  -0.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.061  -0.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.128   0.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.856   2.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.514   0.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.303  -1.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.787  -1.712   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.745  -2.918   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.179  -3.126   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.190  -4.289   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.694  -3.533   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.415  -5.047   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.450  -2.625   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8                                                            
CONECT   16    6   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   23   35                                             
CONECT   21   20    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   20   24                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   20                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1C(OC(=O)C2=CC=CC=C2)C(OC(C)=O)C2(C)C3C4C(C)CCC4(O)C(C)C(O)CC123

InChI Identifier

InChI=1/C29H40O6/c1-15(2)21-23(35-26(32)19-10-8-7-9-11-19)25(34-18(5)30)27(6)24-22-16(3)12-13-29(22,33)17(4)20(31)14-28(21,24)27/h7-11,15-17,20-25,31,33H,12-14H2,1-6H3

InChI Key

NYLPIUGEXUYCDD-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	University of Northern British Columbia	Chow Lee	2026-05-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Echinodontium Echinodontium tinctorium		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 Echinodin A (NP0354079)

MOL for NP0354079 (Echinodin A)

3D MOL for NP0354079 (Echinodin A)

3D SDF for NP0354079 (Echinodin A)

3D-SDF for NP0354079 (Echinodin A)

PDB for NP0354079 (Echinodin A)

3D PDB for NP0354079 (Echinodin A)

SMILES for NP0354079 (Echinodin A)

INCHI for NP0354079 (Echinodin A)

Structure for NP0354079 (Echinodin A)

3D Structure for NP0354079 (Echinodin A)