MiMeDB: Showing metabocard for Glycocholenate sulfate (MMDBc0000799)

Human

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 22:03:15 UTC

Update Date

2022-08-31 06:16:22 UTC

Metabolite ID

MMDBc0000799

Metabolite Identification

Common Name

Glycocholenate sulfate

Description

Based on a literature review very few articles have been published on 2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene}amino)acetic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312102023032D          

 37 40  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
  2 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END


  Mrv1652312102023032D          

 37 40  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
  2 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000799

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C=CC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)

> <INCHI_KEY>
OTUHTIDAACSDJD-UHFFFAOYSA-N

> <FORMULA>
C26H41NO9S

> <MOLECULAR_WEIGHT>
543.67

> <EXACT_MASS>
543.250203078

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.28194253063488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido}acetic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.32765410171239184

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.729000374922474

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6215306891176446

> <JCHEM_PKA_STRONGEST_BASIC>
0.03211754970072611

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
134.67789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-DEC-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-DEC-20         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.823  -3.490   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.294  -4.496   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.820  -4.285   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.714  -5.922   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      -2.691   0.135   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      -3.684  -1.043   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.868   1.128   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.514  -0.858   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   37                                             
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   24                                                            
CONECT   35   21                                                            
CONECT   36   17                                                            
CONECT   37   16                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Synonyms

Value	Source
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene}amino)acetate	Generator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene}amino)acetate	Generator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene}amino)acetic acid	Generator

Molecular Formula

C₂₆H₄₁NO₉S

Average Mass

543.67

Monoisotopic Mass

543.250203078

IUPAC Name

2-{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido}acetic acid

Traditional Name

{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)

InChI Key

OTUHTIDAACSDJD-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.68 m³·mol⁻¹	ChemAxon
Polarizability	58.28 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 (TMS_2_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	302.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	148.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	489.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	584.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	485.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	171.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2611.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	316.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	360.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	426.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	250.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	166.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	174.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	156.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	322.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	210.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	373.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1543.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	921.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Glycocholenate sulfate_TMS_1	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	543.69
Gas Chromatography	Glycocholenate sulfate_TMS_2	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1516.0
Gas Chromatography	Glycocholenate sulfate_TMS_3	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2100.98
Gas Chromatography	Glycocholenate sulfate_TMS_4	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2257.74
Gas Chromatography	Glycocholenate sulfate_TMS_5	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1432.79
Gas Chromatography	Glycocholenate sulfate_TMS_6	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2006.31
Gas Chromatography	Glycocholenate sulfate_TMS_7	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	3331.69
Gas Chromatography	Glycocholenate sulfate_TMS_8	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1904.86
Gas Chromatography	Glycocholenate sulfate_TMS_9	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2252.27
Gas Chromatography	Glycocholenate sulfate_TMS_10	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2939.39
Gas Chromatography	Glycocholenate sulfate_TMS_11	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1684.47
Gas Chromatography	Glycocholenate sulfate_TMS_12	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	642.464
Gas Chromatography	Glycocholenate sulfate_TMS_13	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	1771.55
Gas Chromatography	Glycocholenate sulfate_TMS_14	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	3226.68
Gas Chromatography	Glycocholenate sulfate_TMS_15	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2293.78
Gas Chromatography	Glycocholenate sulfate_TMS_16	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2289.18
Gas Chromatography	Glycocholenate sulfate_TMS_17	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2177.06
Gas Chromatography	Glycocholenate sulfate_TMS_18	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	2064.56
Gas Chromatography	Glycocholenate sulfate_TMS_19	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	1568.38
Gas Chromatography	Glycocholenate sulfate_TMS_20	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2814.73
Gas Chromatography	Glycocholenate sulfate_TMS_21	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	957.433
Gas Chromatography	Glycocholenate sulfate_TMS_22	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2748.28
Gas Chromatography	Glycocholenate sulfate_TMS_23	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2526.63
Gas Chromatography	Glycocholenate sulfate_TMS_24	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1303.88
Gas Chromatography	Glycocholenate sulfate_TMS_25	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	1187.81
Gas Chromatography	Glycocholenate sulfate_TMS_26	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	319.014
Gas Chromatography	Glycocholenate sulfate_TMS_27	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	432.841
Gas Chromatography	Glycocholenate sulfate_TMS_28	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-23	1318.53
Gas Chromatography	Glycocholenate sulfate_TMS_29	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	2366.19
Gas Chromatography	Glycocholenate sulfate_TMS_30	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-23	1493.03
Gas Chromatography	Glycocholenate sulfate_TMS_1	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2388.72
Gas Chromatography	Glycocholenate sulfate_TMS_2	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	3009.43
Gas Chromatography	Glycocholenate sulfate_TMS_3	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	277.624
Gas Chromatography	Glycocholenate sulfate_TMS_4	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2108.13
Gas Chromatography	Glycocholenate sulfate_TMS_5	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1606.08
Gas Chromatography	Glycocholenate sulfate_TMS_6	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2336.48
Gas Chromatography	Glycocholenate sulfate_TMS_7	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	2047.22
Gas Chromatography	Glycocholenate sulfate_TMS_8	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2926.03
Gas Chromatography	Glycocholenate sulfate_TMS_9	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2864.08
Gas Chromatography	Glycocholenate sulfate_TMS_10	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1829.29
Gas Chromatography	Glycocholenate sulfate_TMS_11	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2344.7
Gas Chromatography	Glycocholenate sulfate_TMS_12	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1696.63
Gas Chromatography	Glycocholenate sulfate_TMS_13	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	2554.42
Gas Chromatography	Glycocholenate sulfate_TMS_14	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	3167.06
Gas Chromatography	Glycocholenate sulfate_TMS_15	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1994.59
Gas Chromatography	Glycocholenate sulfate_TMS_16	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	2841.05
Gas Chromatography	Glycocholenate sulfate_TMS_17	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1765.21
Gas Chromatography	Glycocholenate sulfate_TMS_18	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1275.87
Gas Chromatography	Glycocholenate sulfate_TMS_19	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	2083.18
Gas Chromatography	Glycocholenate sulfate_TMS_20	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	3326.04
Gas Chromatography	Glycocholenate sulfate_TMS_21	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	1544.21
Gas Chromatography	Glycocholenate sulfate_TMS_22	CC(C=CC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	799.082
Gas Chromatography	Glycocholenate sulfate_TMS_23	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1708.22
Gas Chromatography	Glycocholenate sulfate_TMS_24	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	2157.88
Gas Chromatography	Glycocholenate sulfate_TMS_25	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	2296.07
Gas Chromatography	Glycocholenate sulfate_TMS_26	CC(C=CC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1636.39
Gas Chromatography	Glycocholenate sulfate_TMS_27	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1171.83
Gas Chromatography	Glycocholenate sulfate_TMS_28	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-23	88.2108
Gas Chromatography	Glycocholenate sulfate_TMS_29	CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1135.86
Gas Chromatography	Glycocholenate sulfate_TMS_30	CC(C=CC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-23	1430.39

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Bacteroidetes	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Firmicutes	5	Human feces; Human ; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Showing metabocard for Glycocholenate sulfate (MMDBc0000799)

MOL for #<Metabolite:0x00007f2e3049e548>

3D MOL for #<Metabolite:0x00007f2e3049e548>

3D SDF for #<Metabolite:0x00007f2e3049e548>

3D-SDF for #<Metabolite:0x00007f2e3049e548>

PDB for #<Metabolite:0x00007f2e3049e548>

3D PDB for #<Metabolite:0x00007f2e3049e548>

SMILES for #<Metabolite:0x00007f2e3049e548>

INCHI for #<Metabolite:0x00007f2e3049e548>

Structure for #<Metabolite:0x00007f2e3049e548>

3D Structure for #<Metabolite:0x00007f2e3049e548>