NP-MRD: Showing NP-Card for Sodium taurocholate (NP0137000)

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Record Information

Version

2.0

Created at

2022-05-30 16:38:36 UTC

Updated at

2022-05-30 16:38:36 UTC

NP-MRD ID

NP0137000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium taurocholate

Description

Sodium taurocholate, also known as cholyltaurine or taurine cholate, 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. Hydrolysis of taurocholic acid yields taurine. Sodium taurocholate is an extremely weak basic (essentially neutral) compound (based on its pKa). Taurocholic acid, known also as cholaic acid, cholyltaurine, or acidum cholatauricum, is a deliquescent yellowish crystalline bile acid involved in the emulsification of fats. This acid is also one of the many molecules in the body that has cholesterol as its precursor. It occurs as a sodium salt in the bile of mammals. It is a conjugate of cholic acid with taurine. In medical use, it is administered as a cholagogue and choleretic. For commercial use, taurocholic acid is manufactured from cattle bile, a byproduct of the meat-processing industry. The median lethal dose of taurocholic acid in newborn rats is 380 mg/kg.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241221222D          

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.2084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.9229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6839    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    2.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6990    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0429    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1937   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  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  2  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 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  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 18 30  1  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
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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    7.7285    0.8410   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212    0.7392   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112    1.7063    0.3810 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.7417    3.1469    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7745    1.5928   -0.2673 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7473   -1.6959   -0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9987   -1.1487    0.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1709   -0.4907    1.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0242    0.7143    2.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4469   -0.3143   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.7839   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -0.4453   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.4378    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    1.9097    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -0.2828   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    1.1758   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -2.5615   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.4091    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -3.2308    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.3621    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.8190    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 10 11  2  0
 10 12  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  1
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  1
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  CHG  2  13  -1  36   1
M  END


  Mrv0541 02241221222D          

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.2084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.0036   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5759   -2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8498    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0429    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4487   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  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  2  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 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  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 18 30  1  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
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0137000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1

> <INCHI_KEY>
JAJWGJBVLPIOOH-UHFFFAOYSA-M

> <FORMULA>
C26H44NNaO7S

> <MOLECULAR_WEIGHT>
537.685

> <EXACT_MASS>
537.273618132

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.698610041582086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
-0.533411042597848

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140115227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0602117736208072

> <JCHEM_PKA_STRONGEST_BASIC>
0.2799648910129974

> <JCHEM_POLAR_SURFACE_AREA>
146.98999999999998

> <JCHEM_REFRACTIVITY>
131.07279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       4.304  -2.256   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       5.074  -3.589   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.740  -4.359   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.844  -4.923   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.407  -2.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.741  -3.589   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.075  -2.819   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.408  -3.589   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.408  -5.129   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.742  -2.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.076  -3.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.409  -2.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.409  -1.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.164  -0.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.639   1.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.179   1.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.210   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.734   3.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.228   4.020   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.765   4.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.271   4.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.301   5.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.808   5.348   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.838   6.492   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.284   3.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.253   2.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.747   3.059   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.223   1.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.716   1.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.192   0.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.162  -0.694   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.638  -2.159   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.655  -0.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.975  -1.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.743  -3.589   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   17   14   35                                             
CONECT   35   34                                                            
CONECT   36   13                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
Sodium taurocholic acid	Generator
Cholyltaurine	MeSH
Taurine cholate	MeSH
Taurocholate	MeSH
Taurocholate sodium	MeSH
Taurocholate, sodium	MeSH
Taurocholic acid	MeSH
Taurocholic acid, (5 alpha)-isomer	MeSH
Taurocholic acid, (7 beta)-isomer	MeSH
Taurocholic acid, monolithium salt	MeSH
Taurocholic acid, monosodium salt	MeSH

Chemical Formula

C₂₆H₄₄NNaO₇S

Average Mass

537.6850 Da

Monoisotopic Mass

537.27362 Da

IUPAC Name

sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonate

Traditional Name

sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethanesulfonate

CAS Registry Number

Not Available

SMILES

[Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1

InChI Key

JAJWGJBVLPIOOH-UHFFFAOYSA-M

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 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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Fatty amide
N-acyl-amine
Fatty acyl
Cyclic alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Polyol
Organic alkali metal salt
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organosulfur compound
Organic sodium salt
Organic salt
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	2.28	ALOGPS
logP	-0.53	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.07 m³·mol⁻¹	ChemAxon
Polarizability	55.7 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

HMDB0033781

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011937

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taurocholic acid

METLIN ID

Not Available

PubChem Compound

5246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium taurocholate (NP0137000)

MOL for NP0137000 (Sodium taurocholate)

3D MOL for NP0137000 (Sodium taurocholate)

3D SDF for NP0137000 (Sodium taurocholate)

3D-SDF for NP0137000 (Sodium taurocholate)

PDB for NP0137000 (Sodium taurocholate)

3D PDB for NP0137000 (Sodium taurocholate)

SMILES for NP0137000 (Sodium taurocholate)

INCHI for NP0137000 (Sodium taurocholate)

Structure for NP0137000 (Sodium taurocholate)

3D Structure for NP0137000 (Sodium taurocholate)