NP-MRD: Showing NP-Card for Taurochenodeoxycholate-7-sulfate (NP0086981)

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Record Information

Version

2.0

Created at

2022-05-11 16:36:23 UTC

Updated at

2022-05-11 16:36:23 UTC

NP-MRD ID

NP0086981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taurochenodeoxycholate-7-sulfate

Description

Taurochenodeoxycholate-7-sulfate, also known as TCDC-7-S, belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Bile acids have potent toxic properties (e.G., Membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. Taurochenodeoxycholate-7-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219322D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02231219322D          

 43 46  0  0  1  0            999 V2000
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   12.1603   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193   -5.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812   -4.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -8.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -7.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -8.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1791   -6.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -4.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727  -10.2931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0236  -11.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861  -10.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151  -10.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333   -5.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6431   -3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7049   -2.9133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -3.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   -2.1185    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  1  1  0  0  0  0
  4  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  5  1  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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
  8 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  2  0  0  0  0
 37 24  2  0  0  0  0
 38 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
WTKQKSAFONWCMW-BJLOMENOSA-N

> <FORMULA>
C26H45NO9S2

> <MOLECULAR_WEIGHT>
579.767

> <EXACT_MASS>
579.253573423

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.856248886822506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.18348923577594745

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.6780694947038723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1501349608388223

> <JCHEM_PKA_STRONGEST_BASIC>
0.1258597687929397

> <JCHEM_POLAR_SURFACE_AREA>
167.29999999999995

> <JCHEM_REFRACTIVITY>
140.67079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      15.121 -15.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.121 -16.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.454 -17.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.788 -16.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.788 -15.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.454 -14.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.122 -17.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.455 -16.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.455 -15.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.122 -14.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.789 -14.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.789 -13.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.455 -12.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.122 -13.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.254 -15.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.159 -13.824   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.254 -12.578   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.787 -17.674   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.950 -11.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.730 -11.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.699  -9.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.236 -10.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.712  -9.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.218  -9.008   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      19.122 -16.134   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      17.788 -13.824   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      20.455 -13.824   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      21.950 -16.125   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      24.601 -12.294   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      17.825 -18.480   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      21.789 -17.674   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      27.694  -7.543   0.000  0.00  0.00           N+0
HETATM   33  S   UNK     0      21.789 -19.214   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      22.444 -20.610   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.507 -19.827   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      23.175 -19.305   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      28.249 -10.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.200  -7.223   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.676  -5.758   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      31.182  -5.438   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      32.650  -6.296   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      30.934  -6.817   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.144  -3.955   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   30                                             
CONECT    5    4    6   10   26                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11   27                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   29                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   32   37                                                  
CONECT   25   10                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30    4                                                            
CONECT   31    8   33                                                       
CONECT   32   24   38                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   24                                                            
CONECT   38   32   39                                                       
CONECT   39   38   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   92    0
END

View in JSmol

Synonyms

Value	Source
Taurochenodeoxycholate-7-sulphate	Generator
Taurochenodeoxycholic acid-7-sulfuric acid	Generator
Taurochenodeoxycholic acid-7-sulphuric acid	Generator
2-(((3alpha,5beta,7alpha)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl)amino)-ethanesulfonic acid	HMDB
TCDC-7-S	HMDB
Taurochenodeoxycholate 7-sulfate	HMDB
Taurochenodeoxycholate 7-sulphate	HMDB
Taurochenodeoxycholic acid 7-sulfuric acid	HMDB
Taurochenodeoxycholic acid 7-sulphuric acid	HMDB
Taurochenodeoxycholate-7-sulfate	MeSH

Chemical Formula

C₂₆H₄₅NO₉S₂

Average Mass

579.7670 Da

Monoisotopic Mass

579.25357 Da

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

InChI Key

WTKQKSAFONWCMW-BJLOMENOSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Alkyl sulfate
Fatty acyl
Sulfuric acid ester
Fatty amide
Sulfate-ester
Sulfuric acid monoester
N-acyl-amine
Alkanesulfonic acid
Cyclic alcohol
Sulfonyl
Organic sulfuric acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organic oxide
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Sulfates (LMST05020030 )

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	-0.61	ALOGPS
logP	-0.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.67 m³·mol⁻¹	ChemAxon
Polarizability	61.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002498

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023016

KNApSAcK ID

Not Available

Chemspider ID

24850142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20842013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Taurochenodeoxycholate-7-sulfate (NP0086981)

MOL for NP0086981 (Taurochenodeoxycholate-7-sulfate)

3D MOL for NP0086981 (Taurochenodeoxycholate-7-sulfate)

3D SDF for NP0086981 (Taurochenodeoxycholate-7-sulfate)

3D-SDF for NP0086981 (Taurochenodeoxycholate-7-sulfate)

PDB for NP0086981 (Taurochenodeoxycholate-7-sulfate)

3D PDB for NP0086981 (Taurochenodeoxycholate-7-sulfate)

SMILES for NP0086981 (Taurochenodeoxycholate-7-sulfate)

INCHI for NP0086981 (Taurochenodeoxycholate-7-sulfate)

Structure for NP0086981 (Taurochenodeoxycholate-7-sulfate)

3D Structure for NP0086981 (Taurochenodeoxycholate-7-sulfate)