NP-MRD: Showing NP-Card for Taurochenodeoxycholate-3-sulfate (NP0334712)

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Record Information

Version

2.0

Created at

2024-09-10 19:38:20 UTC

Updated at

2024-09-10 19:38:20 UTC

NP-MRD ID

NP0334712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taurochenodeoxycholate-3-sulfate

Description

Taurochenodeoxycholate-3-sulfate 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. Taurochenodeoxycholate-3-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219322D          

 43 46  0  0  1  0            999 V2000
   13.0056  -10.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0056  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2910   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910  -11.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4345  -10.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4345  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200   -9.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7200  -11.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1491   -9.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1491   -9.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3890   -8.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7201   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9337   -8.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4186   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9338  -10.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2052   -8.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0156   -7.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871   -7.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0976   -7.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6365   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3691   -6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911   -7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043   -9.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576   -8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746   -8.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043  -12.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0458  -11.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8076   -8.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3466   -9.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6051  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1856  -11.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4510   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614   -5.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1070   -4.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4158   -5.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0718   -5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068  -11.6479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370  -12.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4943  -10.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193  -12.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 18 24  1  6  0  0  0
  1 25  1  1  0  0  0
 11 26  1  1  0  0  0
 13 27  1  1  0  0  0
  2 28  1  1  0  0  0
  7 29  1  1  0  0  0
 15 30  1  6  0  0  0
  9 31  1  6  0  0  0
 12 32  1  6  0  0  0
  8 33  1  6  0  0  0
 34 23  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  2  0  0  0  0
 39 36  1  0  0  0  0
  6 40  1  6  0  0  0
 41 40  2  0  0  0  0
 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
M  END


  Mrv0541 02231219322D          

 43 46  0  0  1  0            999 V2000
   13.0056  -10.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0056  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2910   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910  -11.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4345  -10.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4345  -11.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200   -9.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7200  -11.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1491   -9.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1491   -9.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3890   -8.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7201   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9337   -8.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4186   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9338  -10.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2052   -8.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0156   -7.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871   -7.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0976   -7.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6365   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3691   -6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911   -7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043   -9.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576   -8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746   -8.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043  -12.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0458  -11.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8076   -8.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3466   -9.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6051  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1856  -11.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4510   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614   -5.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1070   -4.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4158   -5.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0718   -5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068  -11.6479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370  -12.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4943  -10.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193  -12.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 18 24  1  6  0  0  0
  1 25  1  1  0  0  0
 11 26  1  1  0  0  0
 13 27  1  1  0  0  0
  2 28  1  1  0  0  0
  7 29  1  1  0  0  0
 15 30  1  6  0  0  0
  9 31  1  6  0  0  0
 12 32  1  6  0  0  0
  8 33  1  6  0  0  0
 34 23  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  2  0  0  0  0
 39 36  1  0  0  0  0
  6 40  1  6  0  0  0
 41 40  2  0  0  0  0
 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334712

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO9S2/c1-15(4-7-23(30)27-10-11-37(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(38(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
IJHJZQKOSUFQCX-WZJRQFJBSA-N

> <FORMULA>
C26H45NO9S2

> <MOLECULAR_WEIGHT>
579.767

> <EXACT_MASS>
579.253573423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.32060037201232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.5101862806405795

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9020275531412727

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.342503422266355

> <JCHEM_PKA_STRONGEST_BASIC>
0.3074926417498741

> <JCHEM_POLAR_SURFACE_AREA>
178.29999999999998

> <JCHEM_REFRACTIVITY>
140.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic 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      24.277 -19.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.277 -20.973   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.943 -18.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.943 -21.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.610 -19.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.610 -20.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.944 -19.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.944 -20.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.611 -18.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.611 -21.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.278 -17.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.278 -18.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.859 -16.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.611 -17.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.743 -16.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.648 -17.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.743 -19.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.250 -15.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.762 -14.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.269 -13.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.782 -13.162   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.788 -14.328   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      34.289 -11.708   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      29.103 -14.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.275 -17.958   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.294 -15.609   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.833 -14.956   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      24.275 -22.447   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      28.085 -20.542   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      31.374 -16.653   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      26.780 -17.801   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      29.130 -20.020   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      28.346 -21.899   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      35.802 -11.420   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.309  -9.965   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0      37.821  -9.677   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      37.533  -8.164   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.109 -11.190   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      39.334  -9.389   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      20.359 -21.743   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      19.109 -22.513   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.589 -20.492   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.129 -22.993   0.000  0.00  0.00           O+0
CONECT    1    3    9    2   25                                             
CONECT    2    4   10    1   28                                             
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   40                                                  
CONECT    7    8   12    9   29                                             
CONECT    8    7   10   33                                                  
CONECT    9    1    7   14   31                                             
CONECT   10    8    2                                                       
CONECT   11   13   15   12   26                                             
CONECT   12    7   11   17   32                                             
CONECT   13   11   14   27                                                  
CONECT   14   13    9                                                       
CONECT   15   11   16   18   30                                             
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   15   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   34                                                       
CONECT   24   18                                                            
CONECT   25    1                                                            
CONECT   26   11                                                            
CONECT   27   13                                                            
CONECT   28    2                                                            
CONECT   29    7                                                            
CONECT   30   15                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33    8                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40    6   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-3-sulphate	Generator
Taurochenodeoxycholic acid-3-sulfuric acid	Generator
Taurochenodeoxycholic acid-3-sulphuric acid	Generator
Taurochenodeoxycholic acid 3-sulfate	HMDB
Taurochenodeoxycholic acid 3-sulphate	HMDB
Taurochenodeoxycholic acid 3a-sulfate	HMDB
Taurochenodeoxycholic acid 3a-sulphate	HMDB

Chemical Formula

C₂₆H₄₅NO₉S₂

Average Mass

579.7670 Da

Monoisotopic Mass

579.25357 Da

IUPAC Name

(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid

Traditional Name

(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H45NO9S2/c1-15(4-7-23(30)27-10-11-37(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(38(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1

InChI Key

IJHJZQKOSUFQCX-WZJRQFJBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Fatty amide
N-acyl-amine
Fatty acyl
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Cyclic alcohol
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	-0.86	ALOGPS
logP	-1.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	140.71 m³·mol⁻¹	ChemAxon
Polarizability	61.32 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

HMDB0002486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023011

KNApSAcK ID

Not Available

Chemspider ID

24850141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6697

PubChem Compound

44263374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Taurochenodeoxycholate-3-sulfate (NP0334712)

MOL for NP0334712 (Taurochenodeoxycholate-3-sulfate)

3D MOL for NP0334712 (Taurochenodeoxycholate-3-sulfate)

3D SDF for NP0334712 (Taurochenodeoxycholate-3-sulfate)

3D-SDF for NP0334712 (Taurochenodeoxycholate-3-sulfate)

PDB for NP0334712 (Taurochenodeoxycholate-3-sulfate)

3D PDB for NP0334712 (Taurochenodeoxycholate-3-sulfate)

SMILES for NP0334712 (Taurochenodeoxycholate-3-sulfate)

INCHI for NP0334712 (Taurochenodeoxycholate-3-sulfate)

Structure for NP0334712 (Taurochenodeoxycholate-3-sulfate)

3D Structure for NP0334712 (Taurochenodeoxycholate-3-sulfate)