MiMeDB: Showing metabocard for Tauro-b-muricholic acid (MMDBc0000171)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:38:29 UTC

Update Date

2024-04-30 19:31:17 UTC

Metabolite ID

MMDBc0000171

Metabolite Identification

Common Name

Tauro-b-muricholic acid

Description

Tauro-b-muricholic acid is a bile acid. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. 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 (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Untitled Document-2
  Mrv0541 02231218492D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    2.8885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4705    3.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    3.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
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  8 35  1  6  0  0  0
 12 36  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END

HMDB0000932
     RDKit          3D
Tauro-b-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5749   -1.1131    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3305    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2519   -0.7234    1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4121   -0.7502   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

Untitled Document-2
  Mrv0541 02231218492D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3271   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  2  0  0  0  0
 14 33  1  1  0  0  0
 13 34  1  1  0  0  0
  8 35  1  6  0  0  0
 12 36  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000171

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1

> <INCHI_KEY>
XSOLDPYUICCHJX-OEYGYFRSSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.47888896598644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-0.09840756874478669

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.617307845991785

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9794259417027797

> <JCHEM_PKA_STRONGEST_BASIC>
0.08370894620333902

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
131.96349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000932
     RDKit          3D
Tauro-b-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5749   -1.1131    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3305    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0339    1.1880    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.3621    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.2746    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.7234    1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    0.3086   -0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.7502   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -0.4675   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -1.8525   -1.3428 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0545   -2.0479    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826   -1.6420   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -3.2437   -1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.2614    1.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4986   -0.3454    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.2538    2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.9750    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.3076    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.0766   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    1.0714   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.7555   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    1.3967    0.9307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2546    2.6709    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    0.5915   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0983    1.8212   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.0076   -2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -0.5771   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -0.6368   -1.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2566   -1.6334   -2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -1.0040   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -0.4152    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9774   -1.5363    0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5611   -2.2484    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.1136    0.7416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1529   -1.9730    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.7598    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.5586    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.2671   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.6536   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.7524    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.2140    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    2.2898    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.7897   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    1.1217   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.8600    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -1.6784   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0690    0.4474   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900   -0.2823   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165   -3.3025   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.5471    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.1053    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.4510    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9928    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.4665    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    1.9364    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.4089    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    2.1474    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.0877   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.6874   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.8730   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.5274   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    2.5508    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    3.3539    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    3.2505    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.7306   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    2.7525   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    1.9938   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -0.8172   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.7421   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.0282   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -1.6263   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0179    0.3062   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -2.3775   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -2.1341   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733   -0.7417    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    0.1689    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -2.2477   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -3.2156    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.4020   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.2246    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  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 11  2  0
 10 12  2  0
 10 13  1  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
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 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  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-2                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.370   4.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.281   6.082   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       6.857   5.392   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       6.459   6.879   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.256   3.904   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.345   5.790   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.793   5.684   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.011  -4.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.011  -3.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.678  -2.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.678  -5.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.344  -4.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.010  -5.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.676  -4.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.676  -3.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.343  -2.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.122  -2.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.027  -1.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.122  -0.244   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.598   1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.509   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.907   3.798   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.395   4.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.104   1.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.343  -0.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   0.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.676   0.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.010  -0.719   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.010  -2.259   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.344  -3.029   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.344  -1.489   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.484   3.107   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.343  -5.339   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.010  -6.879   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.345  -5.339   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.344  -6.109   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5    6    1                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   23    2                                                       
CONECT    8    9   11   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   30                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   30   36                                             
CONECT   13   12   14   34                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   32    7                                                  
CONECT   24   20                                                            
CONECT   25   19   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29   10   12   31                                             
CONECT   31   30                                                            
CONECT   32   23                                                            
CONECT   33   14                                                            
CONECT   34   13                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0000932
HETATM    1  C1  UNL     1       2.575  -1.113   0.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.063   0.330   0.521  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.034   1.188   1.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.402   1.362   0.647  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.343   0.275   0.630  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.252  -0.723   1.371  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.443   0.309  -0.266  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.412  -0.750  -0.331  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.492  -0.467  -1.355  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.615  -1.853  -1.343  1.00  0.00           S  
HETATM   11  O2  UNL     1      10.054  -2.048   0.091  1.00  0.00           O  
HETATM   12  O3  UNL     1      10.783  -1.642  -2.259  1.00  0.00           O  
HETATM   13  O4  UNL     1       8.736  -3.244  -1.755  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.678   0.261   1.026  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.499  -0.345   2.395  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.815   0.254   2.893  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.452   0.975   1.745  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.568   0.308   1.090  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.944   1.077  -0.183  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.746   1.071  -1.095  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.578   1.756  -0.483  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.254   1.397   0.931  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.255   2.671   1.572  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.195   0.592  -0.822  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.098   1.821  -1.023  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.971  -0.008  -2.177  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.188  -0.577  -2.819  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.403  -0.637  -1.961  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.257  -1.633  -2.498  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.137  -1.004  -0.546  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.888  -0.415   0.047  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.977  -1.536   0.401  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.561  -2.248   1.452  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.546  -1.114   0.742  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.153  -1.973   1.758  1.00  0.00           O  
HETATM   36  H1  UNL     1       1.716  -1.760   0.044  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.805  -1.559   1.400  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.361  -1.267  -0.289  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.034   0.654  -0.570  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.207   0.752   2.255  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.672   2.214   1.441  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.838   2.290   1.167  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.283   1.790  -0.419  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.557   1.122  -0.900  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.886  -0.860   0.658  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.854  -1.678  -0.602  1.00  0.00           H  
HETATM   47  H12 UNL     1       9.069   0.447  -1.068  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.090  -0.282  -2.368  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.716  -3.302  -2.752  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.191  -0.547   0.331  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.353  -0.105   3.075  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.477  -1.451   2.346  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.502   0.993   3.691  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.457  -0.466   3.404  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.872   1.936   2.182  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.445   0.409   1.812  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.029   2.147   0.177  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.467   0.088  -1.468  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.022   1.687  -2.003  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.710   2.873  -0.610  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.307   1.527  -1.111  1.00  0.00           H  
HETATM   62  H27 UNL     1       0.681   2.551   2.564  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.766   3.354   0.875  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.719   3.250   1.784  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.027   1.731  -0.406  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.606   2.752  -0.665  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.319   1.994  -2.095  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.220  -0.817  -2.082  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.563   0.742  -2.911  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.496  -0.028  -3.760  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.002  -1.626  -3.195  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.018   0.306  -2.059  1.00  0.00           H  
HETATM   73  H38 UNL     1      -7.392  -2.377  -1.862  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.137  -2.134  -0.480  1.00  0.00           H  
HETATM   75  H40 UNL     1      -7.073  -0.742   0.035  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.248   0.169   0.949  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.995  -2.248  -0.474  1.00  0.00           H  
HETATM   78  H43 UNL     1      -4.623  -3.216   1.270  1.00  0.00           H  
HETATM   79  H44 UNL     1      -1.945  -1.402  -0.156  1.00  0.00           H  
HETATM   80  H45 UNL     1      -2.879  -2.225   2.379  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   14   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6    7
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   49
CONECT   14   15   22   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   22   55
CONECT   18   19   34   56
CONECT   19   20   24   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23
CONECT   23   62   63   64
CONECT   24   25   26   31
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   80
END

HMDB0000932
     RDKit          3D
Tauro-b-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5749   -1.1131    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3305    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0339    1.1880    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.3621    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.2746    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.7234    1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    0.3086   -0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.7502   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -0.4675   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -1.8525   -1.3428 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0545   -2.0479    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826   -1.6420   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -3.2437   -1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.2614    1.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4986   -0.3454    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.2538    2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.9750    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.3076    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.0766   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    1.0714   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.7555   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    1.3967    0.9307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2546    2.6709    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    0.5915   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0983    1.8212   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.0076   -2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -0.5771   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -0.6368   -1.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2566   -1.6334   -2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -1.0040   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -0.4152    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9774   -1.5363    0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5611   -2.2484    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.1136    0.7416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1529   -1.9730    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.7598    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.5586    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.2671   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.6536   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.7524    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.2140    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    2.2898    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.7897   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    1.1217   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.8600    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -1.6784   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0690    0.4474   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900   -0.2823   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165   -3.3025   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.5471    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.1053    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.4510    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9928    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.4665    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    1.9364    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.4089    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    2.1474    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.0877   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.6874   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.8730   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.5274   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    2.5508    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    3.3539    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    3.2505    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.7306   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    2.7525   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    1.9938   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -0.8172   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.7421   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.0282   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -1.6263   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0179    0.3062   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -2.3775   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -2.1341   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733   -0.7417    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    0.1689    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -2.2477   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -3.2156    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.4020   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.2246    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  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 11  2  0
 10 12  2  0
 10 13  1  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
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 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  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

Synonyms

Value	Source
Tauro-b-muricholate	Generator
N-(3a,6b,7b-Trihydroxy-5b-cholan-24-oyl)-taurine	HMDB
Tauro-beta-muricholate	HMDB
Tauro-beta-muricholic acid	HMDB
T-alpha-MC	HMDB
T-beta-MC	HMDB
Tauro-alpha-muricholate	HMDB
Tauro-alpha-muricholic acid	HMDB
Tauromuricholate	HMDB
Tauromuricholic acid	HMDB
Tauromuricholic acid, (3alpha,5beta,6beta,7alpha)-isomer	HMDB
(4R)-N-(2-Sulfoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate	HMDB
(4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate	HMDB
(4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidic acid	HMDB

Molecular Formula

C₂₆H₄₅NO₇S

Average Mass

515.703

Monoisotopic Mass

515.291673489

IUPAC Name

2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

25696-60-0

SMILES

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1

InChI Key

XSOLDPYUICCHJX-OEYGYFRSSA-N

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	1.18	ALOGPS
logP	-0.098	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	0.084	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	57.48 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f84-0303910000-0d6987cba38bf59f9bdd	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0007-2022219000-94583ed84ae857c6f0fb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00l2-0303930000-6e1cb7e6c90495bd2ff4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-1903400000-d0a609e90218e02afa9e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-7907200000-3993c825659b69ab3361	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2000490000-1e5b75b249de7184cb1e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01x1-9603850000-23dfba30941e1faacac2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9201000000-eb4024a5217b20d3b788	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0000980000-2d0311c05f41a7210bcf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052g-3904510000-995741e0c226cc0d2698	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9734000000-4b1d314f8082669d4f60	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000190000-8e1c59d08b2f94bd05f9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000490000-dd8ceda245d280089ad6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100220000-6319aa8129feec1bcfe1	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Gall Bladder
Intestine
Kidney
Liver

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	1	Human feces; Human stool; Human	Microbial culture
Bacteria	Actinobacteria	1	Human ; Human feces; Human stool; Human saliva; Human mucosa	Microbial culture
Bacteria	Firmicutes	3	Human feces; Human ; Human vaginal fluid; Human mucosa; Human supragingival plaque; Human urine	Microbial culture

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Gall bladder	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000932

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022322

KNApSAcK ID

Not Available

Chemspider ID

147312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5881

PubChem Compound

168408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. doi: 10.1242/jeb.204.10.1673. [PubMed:11316487 ]
Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]
Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. doi: 10.1152/ajpgi.00417.2002. [PubMed:12576301 ]
Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. doi: 10.1161/01.ATV.0000178994.21828.a7. Epub 2005 Jul 21. [PubMed:16037564 ]

Showing metabocard for Tauro-b-muricholic acid (MMDBc0000171)

MOL for #<Metabolite:0x00007fdb71a78e20>

3D MOL for #<Metabolite:0x00007fdb71a78e20>

3D SDF for #<Metabolite:0x00007fdb71a78e20>

3D-SDF for #<Metabolite:0x00007fdb71a78e20>

PDB for #<Metabolite:0x00007fdb71a78e20>

3D PDB for #<Metabolite:0x00007fdb71a78e20>

SMILES for #<Metabolite:0x00007fdb71a78e20>

INCHI for #<Metabolite:0x00007fdb71a78e20>

Structure for #<Metabolite:0x00007fdb71a78e20>

3D Structure for #<Metabolite:0x00007fdb71a78e20>