MiMeDB: Showing metabocard for glycodeoxycholic acid (MMDBc0054496)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:15:41 UTC

Update Date

2022-08-12 20:09:00 UTC

Metabolite ID

MMDBc0054496

Metabolite Identification

Common Name

glycodeoxycholic acid

Description

glycodeoxycholic acid, also known as deoxycholylglycine or GDCA, 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. glycodeoxycholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

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, 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
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
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

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

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016330	glycodeoxycholic acid	Deoxycholic acid	Conjugated bile acid hydrolase	Hydrolysis of bond	RHEA	34755880
MMDBr0016331	glycodeoxycholic acid	Deoxycholic acid	Conjugated bile acid hydrolase	Hydrolysis of bond	RHEA	34755880

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
Bacteria	Actinobacteria	1	Human ; Human feces; Human stool; Human saliva; Human mucosa
Bacteria	Firmicutes	2	Human ; Human feces
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	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

References

Synthesis Reference

Not Available

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:0x00007f5abd92bca0>

3D MOL for #<Metabolite:0x00007f5abd92bca0>

3D SDF for #<Metabolite:0x00007f5abd92bca0>

3D-SDF for #<Metabolite:0x00007f5abd92bca0>

PDB for #<Metabolite:0x00007f5abd92bca0>

3D PDB for #<Metabolite:0x00007f5abd92bca0>

SMILES for #<Metabolite:0x00007f5abd92bca0>

INCHI for #<Metabolite:0x00007f5abd92bca0>

Structure for #<Metabolite:0x00007f5abd92bca0>

3D Structure for #<Metabolite:0x00007f5abd92bca0>