NP-MRD: Showing NP-Card for Thiomarinol B (NP0070525)

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Record Information

Version

2.0

Created at

2022-04-28 15:55:05 UTC

Updated at

2022-04-28 15:55:05 UTC

NP-MRD ID

NP0070525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiomarinol B

Description

Thiomarinol B belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Thiomarinol B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Thiomarinol B is found in Alteromonas rava. Based on a literature review a small amount of articles have been published on thiomarinol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217552D          

 45 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282217552D          

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    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9062    3.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9062    4.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    4.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3352    3.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6207    3.3724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6207    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    3.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786    3.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4786    2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1930    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1930    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.9475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    1.7759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    1.9559    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  1  0  0  0
 28 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 24 41  1  1  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0070525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
DVQBKROGZULVGL-XVYZEKPJSA-N

> <FORMULA>
C30H44N2O11S2

> <MOLECULAR_WEIGHT>
672.81

> <EXACT_MASS>
672.238652593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6267265453236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({2,2,5-trioxo-4H,5H-2lambda6-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.5312649813333319

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.856562277875664

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.478042638084933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.400447061602799

> <JCHEM_POLAR_SURFACE_AREA>
208.78999999999996

> <JCHEM_REFRACTIVITY>
171.34930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({2,2,5-trioxo-4H-2lambda6-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.424   1.783   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.741   0.144   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.247  -0.177   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.246   2.445   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.423   1.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.424   2.445   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.757   1.675   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.425   1.675   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.091   3.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.425   4.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.758   3.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.425   6.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.758   7.065   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.758   8.605   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.092   9.375   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.426   8.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.426   7.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.092   6.295   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.092   4.755   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.759   6.295   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.759   9.375   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.093   8.605   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.093   7.065   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.427   6.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.427   4.755   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.760   3.985   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.093   3.985   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.760   7.065   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.091   7.065   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0      -4.756   3.635   0.000  0.00  0.00           S+0
HETATM   43  S   UNK     0      -6.263   3.315   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      -6.754   4.775   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.766   3.651   0.000  0.00  0.00           O+0
CONECT    1    2   43                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   41                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   24                                                            
CONECT   42    3   43                                                       
CONECT   43   42    1   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
8-[(2,2-Dioxido-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]-8-oxooctyl (2E,4R)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]tetrahydro-2H-pyran-2-yl}-4-hydroxy-3-methylbut-2-enoate	ChEBI
8-[(2,2-Dioxido-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]-8-oxooctyl (2E,4R)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]tetrahydro-2H-pyran-2-yl}-4-hydroxy-3-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₄N₂O₁₁S₂

Average Mass

672.8100 Da

Monoisotopic Mass

672.23865 Da

IUPAC Name

7-({2,2,5-trioxo-4H,5H-2lambda6-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

Traditional Name

7-({2,2,5-trioxo-4H-2lambda6-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1

InChI Key

DVQBKROGZULVGL-XVYZEKPJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alteromonas rava	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Fatty acid ester
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dithiole
1,2-dithiole
Pyrroline
Carboxylic acid ester
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sulfone (CHEBI:66221 )
lactam (CHEBI:66221 )
enoate ester (CHEBI:66221 )

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	1.68	ALOGPS
logP	-0.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.79 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	171.35 m³·mol⁻¹	ChemAxon
Polarizability	69.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029118

Chemspider ID

7985756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9810000

PDB ID

Not Available

ChEBI ID

66221

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thiomarinol B (NP0070525)

MOL for NP0070525 (Thiomarinol B)

3D MOL for NP0070525 (Thiomarinol B)

3D SDF for NP0070525 (Thiomarinol B)

3D-SDF for NP0070525 (Thiomarinol B)

PDB for NP0070525 (Thiomarinol B)

3D PDB for NP0070525 (Thiomarinol B)

SMILES for NP0070525 (Thiomarinol B)

INCHI for NP0070525 (Thiomarinol B)

Structure for NP0070525 (Thiomarinol B)

3D Structure for NP0070525 (Thiomarinol B)