NP-MRD: Showing NP-Card for Echinodin B (NP0354080)

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Record Information

Version

2.0

Created at

2026-06-16 00:19:27 UTC

Updated at

2026-06-16 04:01:33 UTC

NP-MRD ID

NP0354080

Natural Product DOI

https://doi.org/10.57994/8649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Echinodin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042323252D          

 31 35  0  0  0  0            999 V2000
   -0.3040   -2.1234    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
    0.5557   -0.9820    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
    1.8997   -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
    1.3050    1.0318    0.0000 C   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
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  2  0  0  0  0
M  END


  Mrv2104 01042323252D          

 31 35  0  0  0  0            999 V2000
   -0.3040   -2.1234    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
    0.5557   -0.9820    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
    1.8997   -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
    1.3050    1.0318    0.0000 C   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
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0354080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1C(CC2(C)C3C4C(C)CCC4(O)C(C)C(O)CC123)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H38O4/c1-15(2)21-20(31-24(29)18-9-7-6-8-10-18)14-25(5)23-22-16(3)11-12-27(22,30)17(4)19(28)13-26(21,23)25/h6-10,15-17,19-23,28,30H,11-14H2,1-5H3

> <INCHI_KEY>
MQONSRVFUPCJPI-UHFFFAOYNA-N

> <FORMULA>
C27H38O4

> <MOLECULAR_WEIGHT>
426.597

> <EXACT_MASS>
426.277009704

$$$$

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  C   UNK     0      -0.567  -3.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.850  -3.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.080  -4.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.037  -1.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.384  -1.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.090   0.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.546  -0.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.061  -0.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.128   0.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.856   2.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.514   0.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.303  -1.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.787  -1.712   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.745  -2.918   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.179  -3.126   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.190  -4.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.694  -3.533   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.415  -5.047   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.450  -2.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.436   1.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.561   0.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.089  -0.783   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.601  -1.077   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.611   0.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.123  -0.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.624  -1.666   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.136  -1.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.146  -0.798   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.645   0.658   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.134   0.953   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.110   1.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6    7   19                                             
CONECT    6    5    7   20   21                                             
CONECT    7    6    5    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    5                                                       
CONECT   20    6                                                            
CONECT   21    6   22                                                       
CONECT   22   21    4   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₄

Average Mass

426.5970 Da

Monoisotopic Mass

426.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1C(CC2(C)C3C4C(C)CCC4(O)C(C)C(O)CC123)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1/C27H38O4/c1-15(2)21-20(31-24(29)18-9-7-6-8-10-18)14-25(5)23-22-16(3)11-12-27(22,30)17(4)19(28)13-26(21,23)25/h6-10,15-17,19-23,28,30H,11-14H2,1-5H3

InChI Key

MQONSRVFUPCJPI-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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 NMR	¹H NMR Spectrum (1D, 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
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
1D NMR	¹³C NMR Spectrum (1D, 101 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 B (NP0354080)

MOL for NP0354080 (Echinodin B)

3D MOL for NP0354080 (Echinodin B)

3D SDF for NP0354080 (Echinodin B)

3D-SDF for NP0354080 (Echinodin B)

PDB for NP0354080 (Echinodin B)

3D PDB for NP0354080 (Echinodin B)

SMILES for NP0354080 (Echinodin B)

INCHI for NP0354080 (Echinodin B)

Structure for NP0354080 (Echinodin B)

3D Structure for NP0354080 (Echinodin B)