NP-MRD: Showing NP-Card for Holothurin G (NP0351687)

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Record Information

Version

2.0

Created at

2025-10-13 17:17:15 UTC

Updated at

2025-10-14 01:00:54 UTC

NP-MRD ID

NP0351687

Natural Product DOI

https://doi.org/10.57994/4755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Holothurin G

Description

Holothurin G was first documented in 2025 (PMID: 41025291).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04192310292D          

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M  END


  Mrv2104 04192310292D          

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M  END
> <DATABASE_ID>
NP0351687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@]1(C)OC(=O)C23C=CC4=C(CCC5C(C)(C)[C@H](CC[C@]45C)O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@]2(C)CC[C@]13O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O12/c1-21(2)10-9-15-39(8)41(48)19-18-38(7)24-11-12-26-36(4,5)27(14-16-37(26,6)23(24)13-17-40(38,41)35(47)53-39)51-34-32(29(44)25(42)20-49-34)52-33-31(46)30(45)28(43)22(3)50-33/h13,17,21-22,25-34,42-46,48H,9-12,14-16,18-20H2,1-8H3/t22-,25-,26?,27+,28-,29+,30+,31-,32-,33+,34+,37-,38+,39+,40?,41+/m1/s1

> <INCHI_KEY>
YSHPTEZCKFMHQO-FPFRBAOASA-N

> <FORMULA>
C41H64O12

> <MOLECULAR_WEIGHT>
748.951

> <EXACT_MASS>
748.439777501

$$$$

HEADER    PROTEIN                                 19-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-23         0                                  
HETATM    1  C   UNK     0      -3.300  -3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.953  -1.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.080  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.481  -1.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134   0.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.339   0.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.453   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.348  -1.714   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.821  -1.264   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.051  -2.191   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.302  -1.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.392   0.777   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.936   1.278   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.419   2.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.892   2.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.775   1.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.848   0.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.449  -1.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.978  -1.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.568   2.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.303   1.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.905  -0.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.433  -0.288   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.506  -1.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.360   0.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.759   2.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.230   2.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.889   0.754   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.808   2.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.389   1.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.490  -0.664   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.019  -0.852   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.620  -2.269   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.149  -2.457   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.076  -1.227   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.604  -1.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.531  -0.185   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.930   1.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.060  -0.373   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.987   0.857   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.661  -1.791   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.190  -1.978   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.734  -3.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.336  -4.438   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.206  -2.833   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.751  -3.875   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.279  -4.062   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.824  -5.104   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.425  -6.522   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.295  -4.917   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.693  -3.499   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.563  -1.894   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.035  -1.706   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   12                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    7   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20   21                                             
CONECT   17   16   12    9   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   22                                                       
CONECT   20   16                                                            
CONECT   21   16   22   27                                                  
CONECT   22   21   19   23                                                  
CONECT   23   22   24   25   53                                             
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   52                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36                                                       
CONECT   46   34   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   33                                                       
CONECT   52   31   53                                                       
CONECT   53   52   23                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₂

Average Mass

748.9510 Da

Monoisotopic Mass

748.43978 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@]1(C)OC(=O)C23C=CC4=C(CCC5C(C)(C)[C@H](CC[C@]45C)O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@]2(C)CC[C@]13O

InChI Identifier

InChI=1S/C41H64O12/c1-21(2)10-9-15-39(8)41(48)19-18-38(7)24-11-12-26-36(4,5)27(14-16-37(26,6)23(24)13-17-40(38,41)35(47)53-39)51-34-32(29(44)25(42)20-49-34)52-33-31(46)30(45)28(43)22(3)50-33/h13,17,21-22,25-34,42-46,48H,9-12,14-16,18-20H2,1-8H3/t22-,25-,26?,27+,28-,29+,30+,31-,32-,33+,34+,37-,38+,39+,40?,41+/m1/s1

InChI Key

YSHPTEZCKFMHQO-FPFRBAOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Holothuria atra		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 Holothurin G (NP0351687)

MOL for NP0351687 (Holothurin G)

3D MOL for NP0351687 (Holothurin G)

3D SDF for NP0351687 (Holothurin G)

3D-SDF for NP0351687 (Holothurin G)

PDB for NP0351687 (Holothurin G)

3D PDB for NP0351687 (Holothurin G)

SMILES for NP0351687 (Holothurin G)

INCHI for NP0351687 (Holothurin G)

Structure for NP0351687 (Holothurin G)

3D Structure for NP0351687 (Holothurin G)