MiMeDB: Showing metabocard for glycodeoxycholic acid (MMDBc0054496)

Microbial

Human

Co-metabolite

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:15:41 UTC

Update Date

2025-10-07 16:04:19 UTC

Metabolite ID

MMDBc0054496

Metabolite Identification

Common Name

glycodeoxycholic acid

Description

Glycodeoxycholic acid is a bile acid conjugate belonging to the chemical class of bile acids and their derivatives. Its chemical structure features a steroid backbone with hydroxyl groups at specific positions, which are essential for its biological activity. Glycodeoxycholic acid is involved in various metabolic pathways, particularly in the regulation of bile acid homeostasis and gut microbiota interactions. It has been shown to play a role in the disruption of the gut-liver bile acid axis, especially under conditions of chronic exposure to environmental toxins, which can lead to dysregulation of bile acid metabolism (PMID:41028297 ). Additionally, it is implicated in protective mechanisms during skin injury, highlighting its potential role in mediating gut-brain communication (PMID:40886964 , PMID:40795259 ). Studies have also demonstrated its involvement in metabolic disorders, where elevated levels of glycodeoxycholic acid correlate with certain biomarkers in affected populations (PMID:40699752 ). Furthermore, its deconjugation by gut bacteria has been assessed, indicating its dynamic role in the gastrointestinal tract (PMID:40982568 ). Overall, glycodeoxycholic acid is a significant metabolite with multifaceted roles in both chemistry and biology.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041523592D          
 
 37 40  0  0  1  0            999 V2000
   16.4831  -11.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7674  -12.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4936  -11.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9039  -11.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587  -11.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7674  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2093  -10.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7814  -10.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4865  -10.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9144  -11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396  -12.2890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0660  -11.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0517  -13.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2057   -9.8333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7744   -9.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361  -13.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6274  -11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290  -11.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9179   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4865   -9.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6274  -13.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9048  -12.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6336   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9048  -13.1135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3457   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1891  -13.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0614   -9.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3457   -8.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7735   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -9.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892  -10.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361  -13.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674  -11.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587  -12.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831  -12.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9439  -10.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
 16 33  1  1  0  0  0
  2 34  1  1  0  0  0
  5 35  1  6  0  0  0
  1 36  1  6  0  0  0
  7 37  1  6  0  0  0
M  END

 
  Mrv1533006041523592D          
 
 37 40  0  0  1  0            999 V2000
   16.4831  -11.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7674  -12.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4936  -11.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9039  -11.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587  -11.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7674  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2093  -10.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7814  -10.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4865  -10.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9144  -11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396  -12.2890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0660  -11.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0517  -13.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2057   -9.8333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7744   -9.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361  -13.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6274  -11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290  -11.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9179   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4865   -9.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6274  -13.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9048  -12.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6336   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9048  -13.1135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3457   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1891  -13.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0614   -9.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3457   -8.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7735   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -9.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892  -10.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361  -13.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674  -11.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587  -12.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831  -12.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9439  -10.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
 16 33  1  1  0  0  0
  2 34  1  1  0  0  0
  5 35  1  6  0  0  0
  1 36  1  6  0  0  0
  7 37  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054496

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

> <INCHI_KEY>
WVULKSPCQVQLCU-BUXLTGKBSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.632

> <EXACT_MASS>
449.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.1517866816787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.6859760140000004

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.837855404726056

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733019985645173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32033464930455235

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.00029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      30.768 -22.187   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.432 -22.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.788 -20.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.421 -22.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.110 -22.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.432 -24.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.124 -19.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.459 -19.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.775 -19.266   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.440 -20.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.767 -22.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.123 -20.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.097 -25.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.117 -18.356   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.445 -18.323   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.761 -24.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.438 -22.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.748 -21.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.447 -17.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.775 -16.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.438 -25.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.089 -22.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.783 -18.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.089 -24.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.112 -17.570   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.753 -25.238   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      37.448 -18.349   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      36.112 -16.031   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      38.777 -17.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.113 -18.349   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      41.443 -17.570   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      40.113 -19.888   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      26.761 -26.062   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      29.432 -21.369   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      28.110 -23.750   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      30.768 -23.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      33.495 -19.109   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   36                                             
CONECT    2    1    5    6   34                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   35                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   10   37                                             
CONECT    8    3   15   12                                                  
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    7   19   20                                                  
CONECT   15    8                                                            
CONECT   16   11   21   13   33                                             
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   14   23                                                       
CONECT   20   14                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25   29                                                       
CONECT   28   25                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   16                                                            
CONECT   34    2                                                            
CONECT   35    5                                                            
CONECT   36    1                                                            
CONECT   37    7                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Synonyms

Value	Source
Deoxycholic acid glycine conjugate	ChEBI
Deoxycholylglycine	ChEBI
GDCA	ChEBI
Glycodeoxycholate	ChEBI
Glycodesoxycholic acid	ChEBI
3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine	Kegg
Deoxycholate glycine conjugate	Generator
Deoxycholic acid glycine conjugic acid	Generator
Glycodesoxycholate	Generator
3a,12a-Dihydroxy-5b-cholan-24-oylglycine	Generator
3Α,12α-dihydroxy-5β-cholan-24-oylglycine	Generator
Glycodeoxycholic acid	Generator
Acid, glycodeoxycholic	MeSH
Glycine deoxycholate	MeSH
Deoxycholate, glycine	MeSH

Molecular Formula

C₂₆H₄₃NO₅

Average Mass

449.632

Monoisotopic Mass

449.314123489

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

glycodeoxycholic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

InChI Key

WVULKSPCQVQLCU-BUXLTGKBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Cyclic alcohol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid glycine conjugate (CHEBI:27471 )
C26 bile acids, alcohols, and derivatives (C05464 )
Glycine conjugates (LMST05030006 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0078 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.69	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122 m³·mol⁻¹	ChemAxon
Polarizability	52.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gz9-2002900000-02545f99732b7619c59d	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9005400000-282d54d2414239340bc6	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9104100000-4eb16c3c40c7f98e3788	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-9e4d382267acd7d0da8c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ea-4103900000-d0ad37cdb8c4ebcc8b3f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9001000000-23d56965528e66b241e7	2019-02-23	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

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	glycodeoxycholic acid_TMS_1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	1142.25
Gas Chromatography	glycodeoxycholic acid_TMS_2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1536.94
Gas Chromatography	glycodeoxycholic acid_TMS_3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2326.75
Gas Chromatography	glycodeoxycholic acid_TMS_4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2094.92
Gas Chromatography	glycodeoxycholic acid_TMS_5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	1988.98
Gas Chromatography	glycodeoxycholic acid_TMS_6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	458.997
Gas Chromatography	glycodeoxycholic acid_TMS_7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2183.51
Gas Chromatography	glycodeoxycholic acid_TMS_8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1639.76
Gas Chromatography	glycodeoxycholic acid_TMS_9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2225.8
Gas Chromatography	glycodeoxycholic acid_TMS_10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2164.94
Gas Chromatography	glycodeoxycholic acid_TMS_11	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2559.86
Gas Chromatography	glycodeoxycholic acid_TMS_12	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2107.56
Gas Chromatography	glycodeoxycholic acid_TMS_13	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	617.393
Gas Chromatography	glycodeoxycholic acid_TMS_14	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2279.18
Gas Chromatography	glycodeoxycholic acid_TMS_15	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1694.8
Gas Chromatography	glycodeoxycholic acid_TMS_1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2697.23
Gas Chromatography	glycodeoxycholic acid_TMS_2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	409.997
Gas Chromatography	glycodeoxycholic acid_TMS_3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	1569.92
Gas Chromatography	glycodeoxycholic acid_TMS_4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2237.27
Gas Chromatography	glycodeoxycholic acid_TMS_5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2260.2
Gas Chromatography	glycodeoxycholic acid_TMS_6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1227.72
Gas Chromatography	glycodeoxycholic acid_TMS_7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2573.07
Gas Chromatography	glycodeoxycholic acid_TMS_8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1151.22
Gas Chromatography	glycodeoxycholic acid_TMS_9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1489.85
Gas Chromatography	glycodeoxycholic acid_TMS_10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2098.57
Gas Chromatography	glycodeoxycholic acid_TMS_11	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1447.46
Gas Chromatography	glycodeoxycholic acid_TMS_12	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	1219.89
Gas Chromatography	glycodeoxycholic acid_TMS_13	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1969.29
Gas Chromatography	glycodeoxycholic acid_TMS_14	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	3008.48
Gas Chromatography	glycodeoxycholic acid_TMS_15	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1630.57

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

Name	SMPDB/PathBank	Species
Bile Salt Deconjugation		Escherichia coli SE11 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Bacillus cereus Pseudomonas fluorescens Pf-5 Bacillus amyloliquefaciens Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Staphylococcus aureus Clostridium perfringens Lactobacillus fermentum IFO 3956 Alistipes finegoldii DSM 17242 Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium Bifidum Bifidobacterium adolescentis Bifidobacterium adolescentis ATCC 15703 Bifidobacterium animalis subsp. lactis Bifidobacterium bifidum BGN4 Bifidobacterium bifidum PRL2010 Bifidobacterium longum Bifidobacterium longum DJO10A Bifidobacterium longum NCC2705 Bifidobacterium longum subsp. longum JDM301 Bifidobacterium thermophilum RBL67 Blautia obeum A2-162 Blautia obeum ATCC 29174 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Collinsella aerofaciens Coprococcus catus GD/7 Dysgonomonas gadei ATCC BAA-286 Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Eubacterium siraeum 70/3 Limosilactobacillus fermentum Lactobacillus reuteri Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Roseburia hominis A2-183 Ruminococcus bicirculans lactobacillus crispatus lactobacillus vaginalis Comamonas testosteroni Proteus mirabilis Bacteroides uniformis Fusobacterium ulcerans Desulfovibrio salexigens Staphylococcus epidermidis Streptococcus equinus Enterococcus gallinarum Bacillus licheniformis Bacillus thuringiensis Clostridium butyricum Lactobacillus delbrueckii Lactobacillus helveticus Lactobacillus plantarum Lactobacillus gasseri Lactobacillus sakei Lactobacillus amylovorus Lactobacillus coryniformis Lactobacillus salivarius Listeria monocytogenes Bifidobacterium angulatum Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Alistipes putredinis Staphylococcus saprophyticus Enterococcus avium Lactobacillus johnsonii Enterococcus casseliflavus Eubacterium eligens Eubacterium ramulus Eubacterium ventriosum Enterococcus cecorum Enterococcus durans Blautia hydrogenotrophica Burkholderia vietnamiensis Bifidobacterium gallicum Lactobacillus amylolyticus Methanobrevibacter ruminantium Achromobacter xylosoxidans Peptacetobacter hiranonis Streptococcus lutetiensis Marvinbryantia formatexigens Desulfovibrio magneticus Methylocella silvestris Bacteroides massiliensis Subdoligranulum variabile Lactobacillus gastricus Lactobacillus antri Lactobacillus ultunensis Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Streptococcus gallolyticus Bacteroides intestinalis Bacteroides salanitronis Coprococcus comes Bacteroides fluxus Bacteroides oleiciplenus Alistipes finegoldii Bacteroides xylanisolvens Bifidobacterium animalis Bifidobacterium breve Bifidobacterium catenulatum Blautia obeum Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Lactobacillus rhamnosus Lactobacillus ruminis Lactococcus lactis Parabacteroides goldsteinii Barnesiella intestinihominis Achromobacter xylosoxidans A8 Bacillus cereus ATCC 10987 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus amyloliquefaciens FZB42 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bifidobacterium animalis subsp. lactis AD011 Clostridium perfringens str. 13 Clostridium botulinum B1 str. Okra Clostridium sp. SY8519 Clostridium perfringens SM101 Lactobacillus plantarum WCFS1 Lactobacillus johnsonii NCC 533 Lactobacillus salivarius UCC118 Lactobacillus acidophilus NCFM Lactobacillus sakei subsp. sakei 23K Lactobacillus brevis ATCC 367 Lactobacillus casei ATCC 334 Lactobacillus reuteri DSM 20016 Lactobacillus amylovorus GRL 1112 Lactobacillus reuteri SD2112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris MG1363 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methanobrevibacter ruminantium M1 Methanosphaera stadtmanae DSM 3091 Acinetobacter calcoaceticus PHEA-2 Bifidobacterium animalis subsp. lactis CNCM I-2494 Pediococcus pentosaceus ATCC 25745 Proteus mirabilis HI4320 Rhizobium leguminosarum bv. viciae 3841 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Alistipes indistinctus YIT 12060 Alistipes putredinis DSM 17216 Parabacteroides sp. D13 Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Cetobacterium somerae ATCC BAA-474 Beijerinckia indica Azorhizobium caulinodans Xanthobacter autotrophicus Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Hafnia alvei Acinetobacter pittii Acinetobacter haemolyticus Francisella tularensis Bifidobacterium stercoris JCM 15918 Bifidobacterium angulatum DSM 20098 = JCM 7096 Bifidobacterium boum Bifidobacterium catenulatum DSM 16992 = JCM 1194 = LMG 11043 Bifidobacterium gallicum DSM 20093 = LMG 11596 Bifidobacterium longum subsp. infantis CCUG 52486 Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Bifidobacterium thermacidophilum Bifidobacterium thermophilum Rhodococcus erythropolis Cellulosimicrobium cellulans Collinsella tanakaei YIT 12063 Slackia piriformis YIT 12062 Bacillus infantis NRRL B-14911 Lysinibacillus sphaericus Listeria monocytogenes 10403S Exiguobacterium aurantiacum Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus amylolyticus DSM 11664 Lactobacillus ultunensis DSM 16047 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus ruminis ATCC 25644 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Lactobacillus coleohominis 101-4-CHN Lactobacillus gastricus PS3 Lactobacillus mucosae LM1 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Oenococcus oeni Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus equinus ATCC 9812 Streptococcus lutetiensis 033 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 Roseburia inulinivorans DSM 16841 Flavonifractor plautii ATCC 29863 Ruminococcus callidus ATCC 27760 Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 [Eubacterium] siraeum DSM 15702 [Bacteroides] pectinophilus ATCC 43243 [Clostridium] innocuum 2959 [Clostridium] spiroforme DSM 1552 Kandleria vitulina Kandleria vitulina DSM 20405 Parvimonas micra ATCC 33270 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Bifidobacterium longum subsp. infantis Bifidobacterium longum subsp. longum Faecalitalea cylindroides T2-87 Lactobacillus ruminis ATCC 27782 Streptococcus pasteurianus ATCC 43144 Bifidobacterium dentium Bd1 Gardnerella vaginalis ATCC 14019 Gordonia bronchialis DSM 43247 Lactobacillus johnsonii FI9785 Lactobacillus crispatus ST1 Mycobacterium ulcerans Agy99 Nakamurella multipartita DSM 44233 Oenococcus oeni PSU-1 Slackia heliotrinireducens DSM 20476 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus gallolyticus UCN34 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Anaerobutyricum hallii DSM 3353 Holdemanella biformis DSM 3989 Bacteroides salanitronis DSM 18170 Vibrio fischeri MJ11 Azorhizobium caulinodans ORS 571 Beijerinckia indica subsp. indica ATCC 9039 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia sp. 383 Burkholderia vietnamiensis G4 Burkholderia phytofirmans PsJN Clostridium lentocellum DSM 5427 Cyanothece sp. PCC 7424 Desulfitobacterium hafniense Y51 Desulfotalea psychrophila LSv54 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Erwinia tasmaniensis Et1/99 Francisella tularensis subsp. holarctica LVS Gluconacetobacter diazotrophicus PAl 5 Haloterrigena turkmenica DSM 5511 Halothiobacillus neapolitanus c2 Methylocella silvestris BL2 Natrialba magadii ATCC 43099 Nitrobacter winogradskyi Nb-255 Bdellovibrio bacteriovorus HD100 Planctomyces limnophilus DSM 3776 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rickettsia felis URRWXCal2 Sebaldella termitidis ATCC 33386 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella violacea DSS12 Sulfurovum sp. NBC37-1 Synechococcus sp. CC9311 Waddlia chondrophila WSU 86-1044 Xanthobacter autotrophicus Py2 Sphingobacterium paucimobilis HER1398 Atlantibacter hermannii NBRC 105704 Hungatella hathewayi DSM 13479

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	Actinobacteria	5	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque	Microbial culture
Bacteria/Eubacteria	Firmicutes	8	Human ; Human feces; Human supragingival plaque; Human stool; Human vaginal fluid; Human mucosa	Microbial culture
Eukaryota/Fungi	Ascomycota	1
Bacteria	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Microbial culture
Bacteria	Actinobacteria	5	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque	Microbial culture
Bacteria/Eubacteria	Bacteroidetes	14	Human feces; Human ; Human stool; Human saliva; Human mucosa	Microbial culture
Bacteria	Firmicutes	3	Human ; Human feces; Human supragingival plaque; Human stool; Human vaginal fluid; Human mucosa	Microbial culture
Bacteria/Eubacteria	Fusobacteria	1	Human ; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque	Microbial culture
Bacteria/Eubacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Microbial culture
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Microbial culture

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

C00030411

Chemspider ID

Not Available

KEGG Compound ID

C05464

BioCyc ID

GLYCODEOXYCHOLIC_ACID

BiGG ID

Not Available

Wikipedia Link

Glycodeoxycholic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27471

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

WVULKSPCQVQLCU-BUXLTGKBSA-N

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for glycodeoxycholic acid (MMDBc0054496)

MOL for #<Metabolite:0x00007fade078c518>

3D MOL for #<Metabolite:0x00007fade078c518>

3D SDF for #<Metabolite:0x00007fade078c518>

3D-SDF for #<Metabolite:0x00007fade078c518>

PDB for #<Metabolite:0x00007fade078c518>

3D PDB for #<Metabolite:0x00007fade078c518>

SMILES for #<Metabolite:0x00007fade078c518>

INCHI for #<Metabolite:0x00007fade078c518>

Structure for #<Metabolite:0x00007fade078c518>

3D Structure for #<Metabolite:0x00007fade078c518>