NP-MRD: Showing NP-Card for Holothurin F (NP0351686)

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Record Information

Version

2.0

Created at

2025-10-13 17:13:02 UTC

Updated at

2025-10-14 01:00:53 UTC

NP-MRD ID

NP0351686

Natural Product DOI

https://doi.org/10.57994/4754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Holothurin F

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04192310242D          

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M  END


  Mrv2104 04192310242D          

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M  END
> <DATABASE_ID>
NP0351686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]3(C)C4=C(C=CC13C(=O)O[C@@]2(C)C1CCC(C)(C)O1)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1CC4

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O12/c1-20-28(43)30(45)31(46)33(49-20)51-32-29(44)23(42)19-48-34(32)50-26-14-16-38(6)21-11-18-41-25(40(8,53-35(41)47)27-13-15-36(2,3)52-27)12-17-39(41,7)22(21)9-10-24(38)37(26,4)5/h11,18,20,23-34,42-46H,9-10,12-17,19H2,1-8H3/t20-,23-,24?,25-,26+,27?,28-,29+,30+,31-,32-,33+,34+,38-,39+,40-,41?/m1/s1

> <INCHI_KEY>
SSWRLNZHNHSFBU-NQZUYMPZSA-N

> <FORMULA>
C41H62O12

> <MOLECULAR_WEIGHT>
746.935

> <EXACT_MASS>
746.424127436

$$$$

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       0.339   0.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.465  -0.453   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.348  -1.714   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.821  -1.264   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.051  -2.191   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.302  -1.463   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.437  -2.997   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.981  -3.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.235  -4.946   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.243  -4.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.991  -2.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.198  -1.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.392   0.777   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       0.936   1.278   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.419   2.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.892   2.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.775   1.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.848   0.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.449  -1.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.978  -1.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.568   2.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.303   1.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.905  -0.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.433  -0.288   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.506  -1.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.360   0.942   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.759   2.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.230   2.547   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.889   0.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.808   2.292   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.389   1.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.490  -0.664   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.019  -0.852   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.620  -2.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.149  -2.457   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.076  -1.227   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.604  -1.415   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.531  -0.185   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.930   1.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.060  -0.373   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.987   0.857   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.661  -1.791   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.190  -1.978   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.734  -3.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.336  -4.438   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.206  -2.833   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.751  -3.875   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.279  -4.062   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.824  -5.104   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.425  -6.522   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.295  -4.917   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.693  -3.499   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.563  -1.894   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.035  -1.706   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    2    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    6                                                       
CONECT   13    2   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21   22                                             
CONECT   18   17   13    4   19                                             
CONECT   19   18   20                                                       
CONECT   20   19   23                                                       
CONECT   21   17                                                            
CONECT   22   17   23   28                                                  
CONECT   23   22   20   24                                                  
CONECT   24   23   25   26   54                                             
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   22                                                       
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   53                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37                                                       
CONECT   47   35   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   34                                                       
CONECT   53   32   54                                                       
CONECT   54   53   24                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₂

Average Mass

746.9350 Da

Monoisotopic Mass

746.42413 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]3(C)C4=C(C=CC13C(=O)O[C@@]2(C)C1CCC(C)(C)O1)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1CC4

InChI Identifier

InChI=1S/C41H62O12/c1-20-28(43)30(45)31(46)33(49-20)51-32-29(44)23(42)19-48-34(32)50-26-14-16-38(6)21-11-18-41-25(40(8,53-35(41)47)27-13-15-36(2,3)52-27)12-17-39(41,7)22(21)9-10-24(38)37(26,4)5/h11,18,20,23-34,42-46H,9-10,12-17,19H2,1-8H3/t20-,23-,24?,25-,26+,27?,28-,29+,30+,31-,32-,33+,34+,38-,39+,40-,41?/m1/s1

InChI Key

SSWRLNZHNHSFBU-NQZUYMPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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	¹H NMR Spectrum (1D, 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, 151 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 F (NP0351686)

MOL for NP0351686 (Holothurin F)

3D MOL for NP0351686 (Holothurin F)

3D SDF for NP0351686 (Holothurin F)

3D-SDF for NP0351686 (Holothurin F)

PDB for NP0351686 (Holothurin F)

3D PDB for NP0351686 (Holothurin F)

SMILES for NP0351686 (Holothurin F)

INCHI for NP0351686 (Holothurin F)

Structure for NP0351686 (Holothurin F)

3D Structure for NP0351686 (Holothurin F)