NP-MRD: Showing NP-Card for sinulariolone F (NP0350996)

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Record Information

Version

2.0

Created at

2025-05-07 12:26:04 UTC

Updated at

2025-08-27 03:36:37 UTC

NP-MRD ID

NP0350996

Natural Product DOI

https://doi.org/10.57994/3983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinulariolone F

Description

Based on a literature review very few articles have been published on sinulariolone F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02172314522D          

 31 34  0  0  1  0            999 V2000
    3.5196   -0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3887    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121   -0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.8988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1415    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1846    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    3.5778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    4.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    3.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361    2.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    3.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0445    3.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3890    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    3.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26  9  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 26 28  1  1  0  0  0
 17 29  2  0  0  0  0
 11 30  2  0  0  0  0
 10 31  2  0  0  0  0
M  END


  Mrv2104 02172314522D          

 31 34  0  0  1  0            999 V2000
    3.5196   -0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3887    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121   -0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.8988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1415    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1846    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    3.5778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    4.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    3.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361    2.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    3.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0445    3.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3890    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    3.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26  9  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 26 28  1  1  0  0  0
 17 29  2  0  0  0  0
 11 30  2  0  0  0  0
 10 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@@]1([H])[C@@](C)(O)[C@]1([H])CC[C@@](C)(O1)[C@@H](O)C[C@@]1([H])CC[C@@](C)(OC(=O)C1=C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-10-11-5-7-19(3,27-17(10)23)15(22)14-16(25-14)20(4,24)13-6-8-18(2,26-13)12(21)9-11/h11-14,16,21,24H,1,5-9H2,2-4H3/t11-,12+,13+,14-,16-,18-,19-,20+/m1/s1

> <INCHI_KEY>
INGLGAVDWRGUKG-CMETVKAISA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52700408074165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S,7S,10R,11S,13R)-6,11-dihydroxy-1,6,10-trimethyl-14-methylidene-4,16,19-trioxatetracyclo[11.3.2.1^{7,10}.0^{3,5}]nonadecane-2,15-dione

> <JCHEM_LOGP>
1.6940632593333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.025799069009127

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96422825589243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2442130080008815

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
93.82549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S,7S,10R,11S,13R)-6,11-dihydroxy-1,6,10-trimethyl-14-methylidene-4,16,19-trioxatetracyclo[11.3.2.1^{7,10}.0^{3,5}]nonadecane-2,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-FEB-23         0                                  
HETATM    1  H   UNK     0       6.570  -0.025   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.224   1.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.459   0.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.958   0.673   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.263  -0.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.791   1.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.264   1.878   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.178   2.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.970   3.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.752   1.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.853   2.362   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.698   3.894   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.404   4.728   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.945   4.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.419   2.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.467   5.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.511   5.983   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.137   6.678   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.348   8.001   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       4.790   5.178   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       3.597   6.656   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.987   5.166   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       2.244   5.921   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.950   7.432   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.714   6.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.455   4.147   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.726   2.790   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       0.072   4.825   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0       7.515   7.150   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.301   1.836   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.244  -0.174   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   15                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   26                                                       
CONECT   10    2   11   31                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14    2                                                       
CONECT   16   13                                                            
CONECT   17   13   18   29                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   18   19   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    9   27   28                                             
CONECT   27   26    6                                                       
CONECT   28   26                                                            
CONECT   29   17                                                            
CONECT   30   11                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₇

Average Mass

380.4370 Da

Monoisotopic Mass

380.18350 Da

IUPAC Name

(1R,3S,5R,6S,7S,10R,11S,13R)-6,11-dihydroxy-1,6,10-trimethyl-14-methylidene-4,16,19-trioxatetracyclo[11.3.2.1^{7,10}.0^{3,5}]nonadecane-2,15-dione

Traditional Name

(1R,3S,5R,6S,7S,10R,11S,13R)-6,11-dihydroxy-1,6,10-trimethyl-14-methylidene-4,16,19-trioxatetracyclo[11.3.2.1^{7,10}.0^{3,5}]nonadecane-2,15-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@@]1([H])[C@@](C)(O)[C@]1([H])CC[C@@](C)(O1)[C@@H](O)C[C@@]1([H])CC[C@@](C)(OC(=O)C1=C)C2=O

InChI Identifier

InChI=1S/C20H28O7/c1-10-11-5-7-19(3,27-17(10)23)15(22)14-16(25-14)20(4,24)13-6-8-18(2,26-13)12(21)9-11/h11-14,16,21,24H,1,5-9H2,2-4H3/t11-,12+,13+,14-,16-,18-,19-,20+/m1/s1

InChI Key

INGLGAVDWRGUKG-CMETVKAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-07	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia sp.		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
logP	1.69	ChemAxon
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.83 m³·mol⁻¹	ChemAxon
Polarizability	38.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for sinulariolone F (NP0350996)

MOL for NP0350996 (sinulariolone F)

3D MOL for NP0350996 (sinulariolone F)

3D SDF for NP0350996 (sinulariolone F)

3D-SDF for NP0350996 (sinulariolone F)

PDB for NP0350996 (sinulariolone F)

3D PDB for NP0350996 (sinulariolone F)

SMILES for NP0350996 (sinulariolone F)

INCHI for NP0350996 (sinulariolone F)

Structure for NP0350996 (sinulariolone F)

3D Structure for NP0350996 (sinulariolone F)