NP-MRD: Showing NP-Card for Sarcohydroquinone sulfate B (NP0077103)

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Record Information

Version

2.0

Created at

2022-04-28 22:16:08 UTC

Updated at

2022-04-28 22:16:08 UTC

NP-MRD ID

NP0077103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcohydroquinone sulfate B

Description

CHEMBL1208162 belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Sarcohydroquinone sulfate B is found in Sarcotragus spinulosus. Based on a literature review very few articles have been published on CHEMBL1208162.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200162D          

 51 51  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
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 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 48 51  1  0  0  0  0
M  END

     RDKit          3D

113113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292200162D          

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   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    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
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  2  0  0  0  0
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 25 26  2  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O8S2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(48-50(42,43)44)29-30-41(39)49-51(45,46)47/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,42,43,44)(H,45,46,47)/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+

> <INCHI_KEY>
XSEWDLLFUPPPPL-PYHSYOTJSA-N

> <FORMULA>
C41H62O8S2

> <MOLECULAR_WEIGHT>
747.06

> <EXACT_MASS>
746.388611304

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
87.53452953628835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-(sulfooxy)phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
12.102341129333334

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.883881935569252

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.577990674205318

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
217.06180000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-(sulfooxy)phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   34                                                            
CONECT   42   30                                                            
CONECT   43   26                                                            
CONECT   44   22                                                            
CONECT   45   18                                                            
CONECT   46   14                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₈S₂

Average Mass

747.0600 Da

Monoisotopic Mass

746.38861 Da

IUPAC Name

{2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-(sulfooxy)phenyl}oxidanesulfonic acid

Traditional Name

{2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-(sulfooxy)phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C41H62O8S2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(48-50(42,43)44)29-30-41(39)49-51(45,46)47/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,42,43,44)(H,45,46,47)/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+

InChI Key

XSEWDLLFUPPPPL-PYHSYOTJSA-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
Sarcotragus spinulosus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Phenylsulfate
Arylsulfate
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
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	3.96	ALOGPS
logP	12.1	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	217.06 m³·mol⁻¹	ChemAxon
Polarizability	87.53 Å³	ChemAxon
Number of Rings	1	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

C00040216

Chemspider ID

8254300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10078762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sarcohydroquinone sulfate B (NP0077103)

MOL for NP0077103 (Sarcohydroquinone sulfate B)

3D MOL for NP0077103 (Sarcohydroquinone sulfate B)

3D SDF for NP0077103 (Sarcohydroquinone sulfate B)

3D-SDF for NP0077103 (Sarcohydroquinone sulfate B)

PDB for NP0077103 (Sarcohydroquinone sulfate B)

3D PDB for NP0077103 (Sarcohydroquinone sulfate B)

SMILES for NP0077103 (Sarcohydroquinone sulfate B)

INCHI for NP0077103 (Sarcohydroquinone sulfate B)

Structure for NP0077103 (Sarcohydroquinone sulfate B)

3D Structure for NP0077103 (Sarcohydroquinone sulfate B)