NP-MRD: Showing NP-Card for (-)-Adociasulfate 6 (NP0077871)

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Record Information

Version

2.0

Created at

2022-04-28 23:01:11 UTC

Updated at

2022-04-28 23:01:12 UTC

NP-MRD ID

NP0077871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Adociasulfate 6

Description

[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0²,¹⁴.0⁵,¹³.0⁶,¹¹.0¹⁸,²⁸.0²¹,²⁶]Triaconta-6,8,10-trien-7-yl]oxidanesulfonic acid belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. (-)-Adociasulfate 6 is found in Haliclona sp. Based on a literature review very few articles have been published on [(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0²,¹⁴.0⁵,¹³.0⁶,¹¹.0¹⁸,²⁸.0²¹,²⁶]Triaconta-6,8,10-trien-7-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201012D          

 43 49  0  0  1  0            999 V2000
    6.1990    2.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8233    1.2747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1652304292201012D          

 43 49  0  0  1  0            999 V2000
    6.1990    2.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8233    1.2747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2715    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    1.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0229    2.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5431    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063   -0.1539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5511    1.9255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9268    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3515    1.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7997    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    1.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9303    2.3394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5875    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  6  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 31 34  1  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
 30 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  6  0  0  0
 25 41  1  6  0  0  0
 21 42  1  6  0  0  0
  1 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3O[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1CC1=C2C(OS(O)(=O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O6S/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)41-36)13-19-35(6)28(33)21-22-23(37)9-10-24(30(22)35)42-43(38,39)40/h9-10,25-29,37H,8,11-21H2,1-7H3,(H,38,39,40)/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
IFUVGBNBURLQLI-HNFVNZPHSA-N

> <FORMULA>
C36H54O6S

> <MOLECULAR_WEIGHT>
614.88

> <EXACT_MASS>
614.364110633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85582140034128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0^{2,14}.0^{5,13}.0^{6,11}.0^{18,28}.0^{21,26}]triaconta-6(11),7,9-trien-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
8.364519580333337

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.822110008566623

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7083143615136853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193488256124774

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
168.44500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0^{2,14}.0^{5,13}.0^{6,11}.0^{18,28}.0^{21,26}]triaconta-6(11),7,9-trien-7-yl]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      11.571   3.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.870   2.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.707   1.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.245   1.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.946   2.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.109   3.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.080   5.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.517   4.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.434   2.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.725   2.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.098   2.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.181   4.326   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.891   5.167   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.974   6.705   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.642   0.554   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      17.932  -0.287   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      19.222  -1.128   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      18.773   1.003   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.091  -1.577   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.913   1.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.332   2.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.495   3.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.197   4.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.735   5.043   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.957   3.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.256   2.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.093   0.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.631   0.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.747   1.838   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.566   2.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.603   4.367   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.830   5.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.323   4.919   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.288   5.169   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.937   4.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.900   2.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.215   2.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.044   6.511   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.598   6.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.414   1.295   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.759   4.831   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.169   1.008   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.273   5.122   0.000  0.00  0.00           C+0
CONECT    1    2    6   24   43                                             
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   20                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    5                                                            
CONECT   21    2   22   28   42                                             
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    1                                                       
CONECT   25   22   26   33   41                                             
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   21                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   37   40                                             
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   25                                                       
CONECT   34   31   35   38   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30                                                       
CONECT   38   34                                                            
CONECT   39   34                                                            
CONECT   40   30                                                            
CONECT   41   25                                                            
CONECT   42   21                                                            
CONECT   43    1                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-Hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0,.0,.0,.0,.0,]triaconta-6,8,10-trien-7-yl]oxidanesulfonate	Generator
[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-Hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0,.0,.0,.0,.0,]triaconta-6,8,10-trien-7-yl]oxidanesulphonate	Generator
[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-Hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0,.0,.0,.0,.0,]triaconta-6,8,10-trien-7-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₆S

Average Mass

614.8800 Da

Monoisotopic Mass

614.36411 Da

IUPAC Name

[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.0^{2,14}.0^{5,13}.0^{6,11}.0^{18,28}.0^{21,26}]triaconta-6(11),7,9-trien-7-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3O[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1CC1=C2C(OS(O)(=O)=O)=CC=C1O

InChI Identifier

InChI=1S/C36H54O6S/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)41-36)13-19-35(6)28(33)21-22-23(37)9-10-24(30(22)35)42-43(38,39)40/h9-10,25-29,37H,8,11-21H2,1-7H3,(H,38,39,40)/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-/m0/s1

InChI Key

IFUVGBNBURLQLI-HNFVNZPHSA-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
Haliclona sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Arylsulfate
Indane
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Phenol
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.11	ALOGPS
logP	8.36	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	168.44 m³·mol⁻¹	ChemAxon
Polarizability	71.86 Å³	ChemAxon
Number of Rings	7	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

8207603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Adociasulfate 6 (NP0077871)

MOL for NP0077871 ((-)-Adociasulfate 6)

3D MOL for NP0077871 ((-)-Adociasulfate 6)

3D SDF for NP0077871 ((-)-Adociasulfate 6)

3D-SDF for NP0077871 ((-)-Adociasulfate 6)

PDB for NP0077871 ((-)-Adociasulfate 6)

3D PDB for NP0077871 ((-)-Adociasulfate 6)

SMILES for NP0077871 ((-)-Adociasulfate 6)

INCHI for NP0077871 ((-)-Adociasulfate 6)

Structure for NP0077871 ((-)-Adociasulfate 6)

3D Structure for NP0077871 ((-)-Adociasulfate 6)