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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:28:00 UTC

Update Date

2021-09-26 23:15:53 UTC

HMDB ID

HMDB0258742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tauro-alpha-muricholic acid

Description

Tauro-alpha-muricholic acid, also known as tauro-a-muricholate or T-alpha-MC, 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. Based on a literature review a significant number of articles have been published on Tauro-alpha-muricholic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tauro-alpha-muricholic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tauro-alpha-muricholic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112122282D          

 35 38  0  0  0  0            999 V2000
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   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END

HMDB0258742
     RDKit          3D
Tauro-alpha-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1394    1.6454   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END


  Mrv1652309112122282D          

 35 38  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3017   -0.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 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
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258742

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

> <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)

> <INCHI_KEY>
XSOLDPYUICCHJX-UHFFFAOYSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.71

> <EXACT_MASS>
515.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.39043027428961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.19070935176700804

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.617307845991359

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7173436487011529

> <JCHEM_PKA_STRONGEST_BASIC>
-1.293540046697049

> <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-(4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258742
     RDKit          3D
Tauro-alpha-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1394    1.6454   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.3280    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.6939   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -0.9047   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -1.3871    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.7104    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.4907    0.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -1.9713    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603   -2.0143    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -0.4246    1.1683 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.7458   -0.5688    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    0.4846    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    0.2814   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.4339    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.9702    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.3553   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.0812   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.0100   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.8751   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.6514   -3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.5212   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    1.6574   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.2828   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -0.1542   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.8958    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -2.0416    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.2430    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -0.8130    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    0.2049    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    1.5063    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.3095    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.6721    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.0222    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.0470   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.8698   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    2.5041    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.7940   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.5816   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.0775    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.7115   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.3548   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    0.0368   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.6434   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.2347   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -3.0281    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -1.3389    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -2.4246    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   -2.6543    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    1.2647   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9851    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.6513    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.9572    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.0897   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -1.9253    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.2606   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.0651   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.9535   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    1.4795   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -0.1133   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    2.4224   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -1.3885   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -0.5158   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    0.9389   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952   -0.2707    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -2.3499   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -2.3692    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.8892    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.6778    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -0.3690    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    2.2205    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    1.2376    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.9383    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.3928    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    2.3943    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.7615    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    3.0418    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.2431    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.2317   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    2.8028   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    1.2689   -2.2832 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
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 31 18  1  0
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  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  0
 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
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.651  -0.710   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.317  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.684  -2.250   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.018  -1.480   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.914  -0.917   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.454  -3.584   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -15.496  -0.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.484   0.557   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    2   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   21   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   24                                                            
CONECT   34   23                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0258742
HETATM    1  C1  UNL     1       3.139   1.645  -0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.471   0.328   0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.897  -0.694  -0.862  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.393  -0.905  -0.913  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.017  -1.387   0.303  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.346  -1.710   1.305  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.450  -1.491   0.342  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.079  -1.971   1.552  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.560  -2.014   1.453  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.246  -0.425   1.168  1.00  0.00           S  
HETATM   11  O2  UNL     1      10.746  -0.569   1.063  1.00  0.00           O  
HETATM   12  O3  UNL     1       8.995   0.485   2.362  1.00  0.00           O  
HETATM   13  O4  UNL     1       8.713   0.281  -0.245  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.074   0.434   0.506  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.581  -0.970   0.904  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.332  -1.355  -0.196  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.743  -0.081  -0.897  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.231  -0.010  -0.840  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.879   0.875  -1.848  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.344   0.651  -3.141  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.373   0.521  -1.861  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.157   1.657  -2.046  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.766  -0.283  -0.668  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.272  -0.154  -0.516  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.833  -0.896   0.641  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.485  -2.042   0.118  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.922  -1.243   1.733  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.523  -0.813   1.675  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.167   0.205   0.616  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.816   1.506   1.026  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.658   0.310   0.549  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.158   1.672   0.905  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.806   2.022   0.496  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.020   1.047  -0.305  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.511   1.870  -1.510  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.796   2.504   0.266  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.127   1.794  -1.401  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.254   1.582  -0.077  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.023   0.078   1.080  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.494  -1.711  -0.679  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.645  -0.355  -1.907  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.915   0.037  -1.272  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.658  -1.643  -1.731  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.016  -1.235  -0.475  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.730  -3.028   1.747  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.813  -1.339   2.431  1.00  0.00           H  
HETATM   47  H12 UNL     1       9.031  -2.425   2.369  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.823  -2.654   0.565  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.697   1.265  -0.219  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.072   0.985   1.508  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.447  -1.651   1.056  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.053  -0.957   1.884  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.159  -2.090  -0.860  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.225  -1.925   0.205  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.508  -0.261  -1.990  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.577  -1.065  -1.100  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.794   1.953  -1.663  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.450   1.479  -3.679  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.533  -0.113  -2.756  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.580   2.422  -2.288  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.586  -1.388  -0.820  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.693  -0.516  -1.502  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.559   0.939  -0.506  1.00  0.00           H  
HETATM   64  H29 UNL     1      -7.695  -0.271   1.028  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.002  -2.350  -0.689  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.930  -2.369   1.859  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.352  -0.889   2.719  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.814  -1.678   1.509  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.161  -0.369   2.650  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.947   2.221   0.211  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.855   1.238   1.382  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.328   1.938   1.926  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.186  -0.393   1.284  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.937   2.394   0.507  1.00  0.00           H  
HETATM   75  H40 UNL     1      -2.303   1.761   2.026  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.843   3.042   0.019  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.196   2.243   1.428  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.449   2.232  -2.009  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.996   2.803  -1.218  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.976   1.269  -2.283  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   34   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   34   55
CONECT   18   19   31   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   29   61
CONECT   24   25   62   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   31
CONECT   30   70   71   72
CONECT   31   32   73
CONECT   32   33   74   75
CONECT   33   34   76   77
CONECT   34   35
CONECT   35   78   79   80
END

HMDB0258742
     RDKit          3D
Tauro-alpha-muricholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1394    1.6454   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.3280    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.6939   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -0.9047   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -1.3871    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.7104    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -1.4907    0.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -1.9713    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603   -2.0143    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -0.4246    1.1683 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.7458   -0.5688    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    0.4846    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    0.2814   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.4339    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.9702    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.3553   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.0812   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.0100   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.8751   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    0.6514   -3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.5212   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    1.6574   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.2828   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -0.1542   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.8958    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -2.0416    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.2430    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -0.8130    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    0.2049    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    1.5063    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.3095    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.6721    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.0222    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.0470   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.8698   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    2.5041    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.7940   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.5816   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.0775    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.7115   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.3548   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    0.0368   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.6434   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.2347   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -3.0281    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -1.3389    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -2.4246    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   -2.6543    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    1.2647   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9851    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.6513    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.9572    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.0897   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -1.9253    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.2606   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.0651   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.9535   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    1.4795   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -0.1133   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    2.4224   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -1.3885   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -0.5158   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    0.9389   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952   -0.2707    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -2.3499   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -2.3692    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.8892    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.6778    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -0.3690    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    2.2205    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    1.2376    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.9383    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.3928    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    2.3943    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.7615    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    3.0418    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.2431    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.2317   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    2.8028   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    1.2689   -2.2832 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
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 31 18  1  0
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  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  0
 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
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tauro-a-muricholate	Generator
Tauro-a-muricholic acid	Generator
Tauro-alpha-muricholate	Generator
Tauro-α-muricholate	Generator
Tauro-α-muricholic acid	Generator
N-(2-Sulfoethyl)-4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanimidate	HMDB
N-(2-Sulphoethyl)-4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanimidate	HMDB
N-(2-Sulphoethyl)-4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanimidic acid	HMDB
T-alpha-MC	MeSH
Tauromuricholic acid, (3alpha,5beta,6beta,7alpha)-isomer	MeSH
T-beta-MC	MeSH
Tauro-beta-muricholate	MeSH
Tauro-beta-muricholic acid	MeSH
Tauromuricholate	MeSH
Tauromuricholic acid	MeSH

Chemical Formula

C₂₆H₄₅NO₇S

Average Molecular Weight

515.71

Monoisotopic Molecular Weight

515.291673967

IUPAC Name

2-(4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

Traditional Name

2-(4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

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)

InChI Key

XSOLDPYUICCHJX-UHFFFAOYSA-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
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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.18	ALOGPS
logP	0.19	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.72	ChemAxon
pKa (Strongest Basic)	-1.3	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	57.39 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.417	30932474
DeepCCS	[M+Na]+	221.877	30932474
AllCCS	[M+H]+	221.7	32859911
AllCCS	[M+H-H2O]+	220.3	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.2	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.71 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6273 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2737.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	443.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	515.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	525.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	946.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1456.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	302.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	86.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tauro-alpha-muricholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	4964.2	Standard polar	33892256
Tauro-alpha-muricholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	2895.2	Standard non polar	33892256
Tauro-alpha-muricholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	4463.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tauro-alpha-muricholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4351.9	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4634.3	Standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4768.9	Standard polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4265.2	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4671.8	Standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4814.0	Standard polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4326.5	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4750.6	Standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4815.8	Standard polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4317.0	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4789.8	Standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4867.9	Standard polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4393.9	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4786.8	Standard non polar	33892256
Tauro-alpha-muricholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4918.2	Standard polar	33892256
Tauro-alpha-muricholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4207.6	Semi standard non polar	33892256
Tauro-alpha-muricholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4821.8	Standard non polar	33892256
Tauro-alpha-muricholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4632.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tauro-alpha-muricholic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 40V, Positive-QTOF	splash10-052r-1968100000-20424d942879d244bf62	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 10V, Positive-QTOF	splash10-014j-0000790000-fa18cd7650e57710c551	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 40V, Positive-QTOF	splash10-052r-1968100000-65d7627ee7678a14c194	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 10V, Positive-QTOF	splash10-001i-0000920000-aa9bb0d877afa75ee497	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 20V, Positive-QTOF	splash10-001i-0000900000-4f85fb9b0b7721087464	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 40V, Positive-QTOF	splash10-0a4r-0659100000-4de710fc3e1e95a328de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 20V, Positive-QTOF	splash10-001i-0000900000-b7e83847efa3c679dcd6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tauro-alpha-muricholic acid 20V, Positive-QTOF	splash10-001i-0000900000-29c09466d6b6c3d18b80	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11490617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13955653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tauro-alpha-muricholic acid (HMDB0258742)

MOL for HMDB0258742 (Tauro-alpha-muricholic acid)

3D MOL for HMDB0258742 (Tauro-alpha-muricholic acid)

3D SDF for HMDB0258742 (Tauro-alpha-muricholic acid)

3D-SDF for HMDB0258742 (Tauro-alpha-muricholic acid)

PDB for HMDB0258742 (Tauro-alpha-muricholic acid)

3D PDB for HMDB0258742 (Tauro-alpha-muricholic acid)

SMILES for HMDB0258742 (Tauro-alpha-muricholic acid)

INCHI for HMDB0258742 (Tauro-alpha-muricholic acid)

Structure for HMDB0258742 (Tauro-alpha-muricholic acid)

3D Structure for HMDB0258742 (Tauro-alpha-muricholic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra