NP-MRD: Showing NP-Card for (17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid (NP0167791)

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Record Information

Version

2.0

Created at

2022-09-03 03:27:31 UTC

Updated at

2022-09-03 03:27:31 UTC

NP-MRD ID

NP0167791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid

Description

[(17-{2-[(3-Acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulfonic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on [(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205272D          

 43 44  0  0  0  0            999 V2000
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 40 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032205272D          

 43 44  0  0  0  0            999 V2000
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    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    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
  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CCCCCCCCCCCC1=CC(O)=CC(O)=C1CC1=C(O)C(C)=CC(C(C)=O)=C1O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)

> <INCHI_KEY>
JFJNMPULPPURRE-UHFFFAOYSA-N

> <FORMULA>
C33H50O9S

> <MOLECULAR_WEIGHT>
622.81

> <EXACT_MASS>
622.317554364

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.67825312690897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulfonic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
9.86663473466667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.52779424523917

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1027077858570475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867873485363146

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
169.4813

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      27.579 -17.234   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      25.340 -23.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0       8.002 -13.860   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0       8.772 -15.194   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.232 -12.526   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   27   38                                                  
CONECT   38   37                                                            
CONECT   39    6   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulfonate	Generator
[(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulphonate	Generator
[(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₃₃H₅₀O₉S

Average Mass

622.8100 Da

Monoisotopic Mass

622.31755 Da

IUPAC Name

[(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxy]sulfonic acid

Traditional Name

(17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(CCCCCCCCCCCC1=CC(O)=CC(O)=C1CC1=C(O)C(C)=CC(C(C)=O)=C1O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)

InChI Key

JFJNMPULPPURRE-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Phenylketone
Acetophenone
Aryl alkyl ketone
Aryl ketone
Resorcinol
P-cresol
O-cresol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	4.06	ALOGPS
logP	9.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	169.48 m³·mol⁻¹	ChemAxon
Polarizability	70.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163079374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid (NP0167791)

MOL for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

3D MOL for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

3D SDF for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

3D-SDF for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

PDB for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

3D PDB for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

SMILES for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

INCHI for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

Structure for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)

3D Structure for NP0167791 ((17-{2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,5-dihydroxyphenyl}heptadecan-6-yl)oxysulfonic acid)