Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 22:32:22 UTC

Update Date

2021-08-27 22:32:22 UTC

HMDB ID

HMDB0242179

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycohyocholate

Description

Glycohyocholate belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a small amount of articles have been published on Glycohyocholate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652308282100422D          

 42 45  0  0  1  0            999 V2000
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7202    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2266   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.7832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3674   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  1  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  6  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  6  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  6  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  4  0  0  0
 27 20  2  0  0  0  0
 15 28  1  1  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 23 32  1  1  0  0  0
 24 33  1  1  0  0  0
 14 34  1  6  0  0  0
 15 35  1  6  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  1  0  0  0
 19 39  1  6  0  0  0
 22 40  1  6  0  0  0
 23 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  CHG  1  29  -1
M  END

HMDB0242179
     RDKit          3D
Glycohyocholate
 75 78  0  0  0  0  0  0  0  0999 V2000
    2.6775   -2.1763   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.6792   -1.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1737   -0.2888   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.7595   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2509   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.5775   -1.8868 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5446    0.4477   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    0.9644    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.1473    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -1.3411    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    0.1228    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -0.1251   -0.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    1.4114   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    1.9323   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    0.6608    0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6350    0.7941    0.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9687    1.4121    1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9272    1.1015    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.9049    2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0581   -0.1351    3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.5408    1.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5450    0.2474    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -0.7419    1.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3663   -1.1811    2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.9663    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.8956    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.5666    0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2593   -0.4245   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.6029    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7678   -1.3754   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.5707   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.2325   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1237    0.3561   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -2.7094   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.5626   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -2.5820   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.2538   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.7736   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8013   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.8396   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.2889   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.4996    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    1.6847   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.6049    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.5004    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    1.6962    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.8126   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.6148    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    2.4224   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.2180    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.4470   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.5388    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.1502    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.7561    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.2085    3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.4619    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.0296    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.2184    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.2542    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -0.4240    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -2.9059    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -2.0968   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.7605    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.9654    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.1420   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.3883   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -1.3956   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.1168    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.8390   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -2.3839   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.1678   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.0578    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.4771   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0169   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.9553   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  6
 17 52  1  6
 18 53  1  0
 19 54  1  1
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  CHG  1   6  -1
M  END

  Mrv1652308282100422D          

 42 45  0  0  1  0            999 V2000
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7202    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2266   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.7832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3674   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  1  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  6  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  6  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  6  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  4  0  0  0
 27 20  2  0  0  0  0
 15 28  1  1  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 23 32  1  1  0  0  0
 24 33  1  1  0  0  0
 14 34  1  6  0  0  0
 15 35  1  6  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  1  0  0  0
 19 39  1  6  0  0  0
 22 40  1  6  0  0  0
 23 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
HMDB0242179

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/p-1/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
ZQYUKJFJPJDMMR-ZDWCHQGWSA-M

> <FORMULA>
C26H42NO6

> <MOLECULAR_WEIGHT>
464.624

> <EXACT_MASS>
464.301761656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2875346075985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

> <JCHEM_LOGP>
2.326592806401154

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.956538142584538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8380724733406777

> <JCHEM_PKA_STRONGEST_BASIC>
1.9102376823390337

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
134.4338

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242179
     RDKit          3D
Glycohyocholate
 75 78  0  0  0  0  0  0  0  0999 V2000
    2.6775   -2.1763   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.6792   -1.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1737   -0.2888   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.7595   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2509   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.5775   -1.8868 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5446    0.4477   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    0.9644    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.1473    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -1.3411    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    0.1228    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -0.1251   -0.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    1.4114   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    1.9323   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    0.6608    0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6350    0.7941    0.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9687    1.4121    1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9272    1.1015    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.9049    2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0581   -0.1351    3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.5408    1.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5450    0.2474    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -0.7419    1.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3663   -1.1811    2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.9663    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.8956    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.5666    0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2593   -0.4245   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.6029    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7678   -1.3754   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.5707   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.2325   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1237    0.3561   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -2.7094   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.5626   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -2.5820   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.2538   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.7736   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8013   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.8396   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.2889   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.4996    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    1.6847   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.6049    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.5004    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    1.6962    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.8126   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.6148    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    2.4224   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.2180    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.4470   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.5388    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.1502    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.7561    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.2085    3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.4619    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.0296    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.2184    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.2542    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -0.4240    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -2.9059    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -2.0968   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.7605    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.9654    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.1420   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.3883   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -1.3956   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.1168    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.8390   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -2.3839   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.1678   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.0578    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.4771   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0169   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.9553   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  6
 17 52  1  6
 18 53  1  0
 19 54  1  1
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  CHG  1   6  -1
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       7.968  -0.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.736   0.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.039   1.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.074   1.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.031   3.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.756   4.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019  -0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993   1.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.555   1.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.523   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.071   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.523   4.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.015  -0.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.548   0.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.516   3.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.603   2.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.541   3.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.032   2.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.993   4.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.544   0.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.960  -2.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.025   3.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.985   5.435   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.501   5.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.064   1.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.516   2.809   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.490  -1.180   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -3.032   3.622   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.125   1.462   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      17.486  -1.975   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.380  -3.612   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.462   6.883   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.494   6.341   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       9.493  -0.386   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.039   4.799   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.115   2.336   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.172   4.939   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.509   3.986   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.548   2.267   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.978   6.612   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.700   4.197   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   14                                                       
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    4   20                                                       
CONECT    8   10   15                                                       
CONECT    9   11   18                                                       
CONECT   10    8   26                                                       
CONECT   11    9   25                                                       
CONECT   12   15   19                                                       
CONECT   13   21   27                                                       
CONECT   14    1    4   16   34                                             
CONECT   15    8   12   28   35                                             
CONECT   16    5   14   25   36                                             
CONECT   17    6   22   25   37                                             
CONECT   18    9   22   26   38                                             
CONECT   19   12   23   26   39                                             
CONECT   20    7   27   29                                                  
CONECT   21   13   30   31                                                  
CONECT   22   17   18   24   40                                             
CONECT   23   19   24   32   41                                             
CONECT   24   22   23   33   42                                             
CONECT   25    2   11   16   17                                             
CONECT   26    3   10   18   19                                             
CONECT   27   13   20                                                       
CONECT   28   15                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0242179
HETATM    1  C1  UNL     1       2.677  -2.176  -1.611  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.798  -0.679  -1.586  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.174  -0.289  -1.105  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.307  -0.759  -1.930  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.567  -0.251  -1.277  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.752  -0.577  -1.887  1.00  0.00           O1-
HETATM    7  N1  UNL     1       6.545   0.448  -0.212  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.690   0.964   0.465  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.625  -0.147   0.837  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.367  -1.341   0.559  1.00  0.00           O  
HETATM   11  O3  UNL     1       9.806   0.123   1.504  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.823  -0.125  -0.589  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.944   1.411  -0.521  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.579   1.932  -0.141  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.178   0.661   0.135  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.635   0.794   0.211  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.969   1.412   1.559  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.927   1.101   2.465  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.231   0.905   2.160  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.058  -0.135   3.052  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.277   0.541   1.123  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.545   0.247   1.846  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.437  -0.742   1.186  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.366  -1.181   2.158  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.739  -1.966   0.675  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.249  -1.896   0.831  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.757  -0.567   0.278  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.259  -0.425  -1.143  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.241  -0.603   0.206  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.768  -1.375  -0.984  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.248  -1.571  -0.846  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.373  -0.233  -0.964  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.124   0.356  -2.333  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.663  -2.709  -1.517  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.108  -2.563  -0.718  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.227  -2.582  -2.527  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.607  -0.254  -2.614  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.275  -0.774  -0.091  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.212   0.801  -0.873  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.363  -1.840  -1.958  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.239  -0.289  -2.935  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.396   1.500   1.390  1.00  0.00           H  
HETATM   43  H10 UNL     1       8.222   1.685  -0.204  1.00  0.00           H  
HETATM   44  H11 UNL     1       9.842   0.605   2.393  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.043  -0.500   0.403  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.637   1.696   0.297  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.330   1.813  -1.476  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.607   2.615   0.720  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.146   2.422  -1.032  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.201   0.218   1.095  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.072   1.447  -0.563  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.950   2.539   1.491  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.086   0.150   2.714  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.683   1.756   2.749  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.824   0.208   3.955  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.392   1.462   0.480  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.361  -0.030   2.916  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.118   1.218   1.912  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.080  -0.254   0.398  1.00  0.00           H  
HETATM   60  H27 UNL     1      -7.918  -0.424   2.495  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.074  -2.906   1.183  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.992  -2.097  -0.396  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.805  -2.760   0.332  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.966  -1.965   1.907  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.307  -0.142  -1.216  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.655   0.388  -1.612  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.140  -1.396  -1.691  1.00  0.00           H  
HETATM   68  H35 UNL     1      -1.862  -1.117   1.115  1.00  0.00           H  
HETATM   69  H36 UNL     1      -1.993  -0.839  -1.941  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.213  -2.384  -0.968  1.00  0.00           H  
HETATM   71  H38 UNL     1       0.029  -2.168  -1.744  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.077  -2.058   0.111  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.043  -0.477  -3.040  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.775   1.017  -2.349  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.972   0.955  -2.716  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   12   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7    7
CONECT    7    8
CONECT    8    9   42   43
CONECT    9   10   10   11
CONECT   11   44
CONECT   12   13   32   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   32   50
CONECT   16   17   29   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   27   56
CONECT   22   23   57   58
CONECT   23   24   25   59
CONECT   24   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   29
CONECT   28   65   66   67
CONECT   29   30   68
CONECT   30   31   69   70
CONECT   31   32   71   72
CONECT   32   33
CONECT   33   73   74   75
END

HMDB0242179
     RDKit          3D
Glycohyocholate
 75 78  0  0  0  0  0  0  0  0999 V2000
    2.6775   -2.1763   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.6792   -1.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1737   -0.2888   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.7595   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.2509   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.5775   -1.8868 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5446    0.4477   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    0.9644    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.1473    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -1.3411    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    0.1228    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -0.1251   -0.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    1.4114   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    1.9323   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    0.6608    0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6350    0.7941    0.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9687    1.4121    1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9272    1.1015    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.9049    2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0581   -0.1351    3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.5408    1.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5450    0.2474    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -0.7419    1.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3663   -1.1811    2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.9663    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.8956    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.5666    0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2593   -0.4245   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.6029    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7678   -1.3754   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.5707   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.2325   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1237    0.3561   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -2.7094   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.5626   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -2.5820   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.2538   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.7736   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8013   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.8396   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.2889   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.4996    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    1.6847   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.6049    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.5004    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    1.6962    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.8126   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.6148    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    2.4224   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.2180    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.4470   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.5388    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.1502    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.7561    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.2085    3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.4619    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.0296    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.2184    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.2542    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -0.4240    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -2.9059    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -2.0968   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.7605    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.9654    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -0.1420   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.3883   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -1.3956   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.1168    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.8390   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -2.3839   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.1678   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.0578    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.4771   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0169   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.9553   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  6
 17 52  1  6
 18 53  1  0
 19 54  1  1
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  CHG  1   6  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hyocholic acid-glycine conjugate anion	ChEBI
N-Hyocholoylglycinate	ChEBI
Hyocholate-glycine conjugate anion	Generator
Hyocholic acid-glycine conjugic acid anion	Generator
N-Hyocholoylglycinic acid	Generator
Glycohyocholic acid	Generator

Chemical Formula

C₂₆H₄₂NO₆

Average Molecular Weight

464.624

Monoisotopic Molecular Weight

464.301761656

IUPAC Name

(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

Traditional Name

(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/p-1/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1

InChI Key

ZQYUKJFJPJDMMR-ZDWCHQGWSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboximidic acid
Polyol
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic anion
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	2.33	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	1.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.43 m³·mol⁻¹	ChemAxon
Polarizability	52.29 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.515	30932474
DeepCCS	[M+Na]+	205.341	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycohyocholate	[H][C@@](C)(CCC([O-])=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3329.1	Standard polar	33892256
Glycohyocholate	[H][C@@](C)(CCC([O-])=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3792.3	Standard non polar	33892256
Glycohyocholate	[H][C@@](C)(CCC([O-])=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	4077.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

58163620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121596236

PDB ID

Not Available

ChEBI ID

133177

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Glycohyocholate (HMDB0242179)

MOL for HMDB0242179 (Glycohyocholate)

3D MOL for HMDB0242179 (Glycohyocholate)

3D SDF for HMDB0242179 (Glycohyocholate)

3D-SDF for HMDB0242179 (Glycohyocholate)

PDB for HMDB0242179 (Glycohyocholate)

3D PDB for HMDB0242179 (Glycohyocholate)

SMILES for HMDB0242179 (Glycohyocholate)

INCHI for HMDB0242179 (Glycohyocholate)

Structure for HMDB0242179 (Glycohyocholate)

3D Structure for HMDB0242179 (Glycohyocholate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized