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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:25:41 UTC

Update Date

2022-09-22 18:34:48 UTC

HMDB ID

HMDB0341325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

glycodeoxycholate sulfate

Description

glycodeoxycholic acid 3-sulfate, also known as glycodeoxycholate sulphate or sulfoglycodeoxycholic acid, 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 3-sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312102023032D          

 41 44  0  0  1  0            999 V2000
   -0.6795    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    6.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9766    5.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1696    5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667    3.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2737    4.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5287    4.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2935    7.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.8137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9345    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    8.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    9.2114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    9.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    8.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    4.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    4.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    5.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 11 20  1  1  0  0  0
  8 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 25 35  1  1  0  0  0
 24 36  1  6  0  0  0
  7 37  1  6  0  0  0
  6 38  1  1  0  0  0
  5 39  1  6  0  0  0
  3 40  1  6  0  0  0
  2 41  1  1  0  0  0
M  END


  Mrv1652312102023032D          

 41 44  0  0  1  0            999 V2000
   -0.6795    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    6.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9766    5.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1696    5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667    3.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2737    4.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5287    4.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2935    7.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.8137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9345    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    8.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    9.2114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    9.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    8.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    6.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    4.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    4.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    5.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 11 20  1  1  0  0  0
  8 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 25 35  1  1  0  0  0
 24 36  1  6  0  0  0
  7 37  1  6  0  0  0
  6 38  1  1  0  0  0
  5 39  1  6  0  0  0
  3 40  1  6  0  0  0
  2 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0341325

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

> <INCHI_KEY>
QJZCNFGUZPMYAX-BUXLTGKBSA-N

> <FORMULA>
C26H43NO8S

> <MOLECULAR_WEIGHT>
529.69

> <EXACT_MASS>
529.270938523

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.60968582693029

> <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)-16-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.212325828632213

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733013834527034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2152737906910929

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3280329748978049

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
131.99209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]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      -1.268  12.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.299  11.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.823  10.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.317   9.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.159   8.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.871   7.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.378   7.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.853   9.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.360   9.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.836  10.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.805  11.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.281  13.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.251  14.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.744  14.265   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.727  16.050   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -2.696  17.195   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -1.666  18.339   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.841  18.225   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.552  16.164   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      -5.312  12.297   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.884   7.903   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -3.148   6.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.117   5.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.710   5.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.623   4.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.957   5.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.291   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.624   5.731   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.958   4.961   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.292   5.731   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.625   4.961   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.959   5.731   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.625   3.421   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.624   7.271   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.623   3.421   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -0.791   4.193   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.347   8.727   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       0.593   6.786   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.666   8.087   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      -3.329  10.512   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -0.793  11.336   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   11   41                                             
CONECT    3    2    4    8   40                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   24   38                                             
CONECT    7    6    8   22   37                                             
CONECT    8    7    3    9   21                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    1                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   11                                                            
CONECT   21    8                                                            
CONECT   22    7   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6   25   36                                             
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28                                                            
CONECT   35   25                                                            
CONECT   36   24                                                            
CONECT   37    7                                                            
CONECT   38    6                                                            
CONECT   39    5                                                            
CONECT   40    3                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycodeoxycholic acid sulfate	ChEBI
N-[(3alpha,5beta,12alpha)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine	ChEBI
Sulfoglycodeoxycholic acid	ChEBI
Glycodeoxycholate sulfate	Generator
Glycodeoxycholate sulphate	Generator
Glycodeoxycholic acid sulfuric acid	Generator
Glycodeoxycholic acid sulphuric acid	Generator
N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine	Generator
N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycine	Generator
N-[(3alpha,5beta,12alpha)-12-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycine	Generator
N-[(3Α,5β,12α)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine	Generator
N-[(3Α,5β,12α)-12-hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycine	Generator
Sulfoglycodeoxycholate	Generator
Sulphoglycodeoxycholate	Generator
Sulphoglycodeoxycholic acid	Generator
Glycodeoxycholate 3-sulfate	Generator
Glycodeoxycholate 3-sulphate	Generator
Glycodeoxycholic acid 3-sulfuric acid	Generator
Glycodeoxycholic acid 3-sulphuric acid	Generator

Chemical Formula

C₂₆H₄₃NO₈S

Average Molecular Weight

529.69

Monoisotopic Molecular Weight

529.270938523

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

InChI Key

QJZCNFGUZPMYAX-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
12-hydroxysteroid
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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.33	ALOGPS
logP	1.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.99 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - glycodeoxycholate sulfate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 10V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 20V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 40V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 10V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 20V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glycodeoxycholate sulfate 40V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58827480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101602538

PDB ID

Not Available

ChEBI ID

133678

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for glycodeoxycholate sulfate (HMDB0341325)

MOL for HMDB0341325 (glycodeoxycholate sulfate)

3D MOL for HMDB0341325 (glycodeoxycholate sulfate)

3D SDF for HMDB0341325 (glycodeoxycholate sulfate)

3D-SDF for HMDB0341325 (glycodeoxycholate sulfate)

PDB for HMDB0341325 (glycodeoxycholate sulfate)

3D PDB for HMDB0341325 (glycodeoxycholate sulfate)

SMILES for HMDB0341325 (glycodeoxycholate sulfate)

INCHI for HMDB0341325 (glycodeoxycholate sulfate)

Structure for HMDB0341325 (glycodeoxycholate sulfate)

3D Structure for HMDB0341325 (glycodeoxycholate sulfate)

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra