Hmdb loader

Showing metabocard for glycodeoxycholate sulfate (HMDB0341325)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:25:41 UTC
Update Date2022-09-22 18:34:48 UTC
HMDB IDHMDB0341325
Secondary Accession NumbersNone
Metabolite Identification
Common Nameglycodeoxycholate sulfate
Descriptionglycodeoxycholate sulfate, also known as 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. Based on a literature review a significant number of articles have been published on glycodeoxycholate sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341325 (glycodeoxycholate sulfate)


  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
Download

3D MOL for HMDB0341325 (glycodeoxycholate sulfate)

Download
3D SDF for HMDB0341325 (glycodeoxycholate sulfate)

  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

$$$$

Download
3D-SDF for HMDB0341325 (glycodeoxycholate sulfate)
Download
PDB for HMDB0341325 (glycodeoxycholate sulfate)
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

Download
3D PDB for HMDB0341325 (glycodeoxycholate sulfate)
Download
SMILES for HMDB0341325 (glycodeoxycholate sulfate)
[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
Download
INCHI for HMDB0341325 (glycodeoxycholate sulfate)
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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycodeoxycholic acid sulfateChEBI
N-[(3alpha,5beta,12alpha)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycineChEBI
Sulfoglycodeoxycholic acidChEBI
Glycodeoxycholate sulphateGenerator
Glycodeoxycholic acid sulfuric acidGenerator
Glycodeoxycholic acid sulphuric acidGenerator
N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycineGenerator
N-[(3a,5b,12a)-12-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycineGenerator
N-[(3alpha,5beta,12alpha)-12-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycineGenerator
N-[(3Α,5β,12α)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycineGenerator
N-[(3Α,5β,12α)-12-hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]glycineGenerator
SulfoglycodeoxycholateGenerator
SulphoglycodeoxycholateGenerator
Sulphoglycodeoxycholic acidGenerator
Glycodeoxycholate 3-sulfateHMDB
Glycodeoxycholate 3-sulphateHMDB
Glycodeoxycholic acid 3-sulfuric acidHMDB
Glycodeoxycholic acid 3-sulphuric acidHMDB
Glycodeoxycholate sulfateGenerator
Chemical FormulaC26H43NO8S
Average Molecular Weight529.69
Monoisotopic Molecular Weight529.270938523
IUPAC Name2-[(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 NumberNot 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 KeyQJZCNFGUZPMYAX-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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentGlycinated 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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.33ALOGPS
logP1.21ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)-0.33ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity131.99 m³·mol⁻¹ChemAxon
Polarizability57.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58827480  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101602538  
PDB IDNot Available
ChEBI ID133678  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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  ]