Jump To Section:

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

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 19:37:52 UTC

Update Date

2022-11-15 17:47:03 UTC

HMDB ID

HMDB0242414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxycholylglycine

Description

Deoxycholylglycine, also known as glycodeoxycholate, 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 very few articles have been published on Deoxycholylglycine.

Structure

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


  Mrv1533004161513072D          

 32 35  0  0  0  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 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
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0252868
     RDKit          3D
glycodeoxycholic acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1093    1.5737    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.7665    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.0908   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.8164    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.0600    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.7102   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -0.4183    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -0.5670    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    0.1490   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    0.6954   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    0.2457   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    0.0471    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.9619    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.2398    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.3017    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.9372    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.1069    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.8383    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.1493    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636    0.2602    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.3093   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    2.5499   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.5116   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.2345   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.5650   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.9979   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.6676   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.4539   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6460   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.8281   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.5259   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.4271   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.9483    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    2.4482    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.9069    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.5482   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.9011   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4286   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -0.7091    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -1.8622    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.1542    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -1.5653    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185    0.0646    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772    1.2157   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.8658    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.5905    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.9649    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -2.2225    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3988    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -2.3908    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.8726    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.8687    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.3896    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.7535    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.1270    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.0655    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149   -0.6477    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.6785    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.9966   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    2.3745    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    1.8685   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    2.3424   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.5339   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.3279   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.9749   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -2.5846   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.5063   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.6016   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.2298   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.4350   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.8585   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    2.2443    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.0351   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -0.8646   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.1587   -1.5710 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  2  0
  5  7  1  0
  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END


  Mrv1533004161513072D          

 32 35  0  0  0  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 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
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242414

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

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

> <INCHI_KEY>
WVULKSPCQVQLCU-UHFFFAOYSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.632

> <EXACT_MASS>
449.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.95678169248399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.6859760140000004

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.837855404726056

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733019985645173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32033464930455235

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.00029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252868
     RDKit          3D
glycodeoxycholic acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1093    1.5737    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.7665    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.0908   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.8164    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.0600    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.7102   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -0.4183    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -0.5670    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    0.1490   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    0.6954   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    0.2457   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    0.0471    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.9619    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.2398    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.3017    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.9372    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.1069    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.8383    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.1493    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636    0.2602    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.3093   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    2.5499   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.5116   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.2345   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.5650   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.9979   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.6676   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.4539   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6460   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.8281   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.5259   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.4271   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.9483    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    2.4482    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.9069    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.5482   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.9011   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4286   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -0.7091    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -1.8622    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.1542    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -1.5653    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185    0.0646    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772    1.2157   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.8658    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.5905    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.9649    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -2.2225    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3988    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -2.3908    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.8726    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.8687    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.3896    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.7535    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.1270    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.0655    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149   -0.6477    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.6785    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.9966   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    2.3745    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    1.8685   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    2.3424   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.5339   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.3279   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.9749   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -2.5846   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.5063   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.6016   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.2298   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.4350   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.8585   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    2.2443    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.0351   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -0.8646   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.1587   -1.5710 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  2  0
  5  7  1  0
  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.655  -3.790   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.321  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   15   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0242414
HETATM    1  C1  UNL     1       2.637  -1.865  -0.646  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.555  -0.448  -0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.996   0.026   0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.764  -0.022  -1.205  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.161   0.424  -0.996  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.548   0.768   0.161  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.111   0.490  -2.044  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.469   0.924  -1.838  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.172   0.044  -0.858  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.564  -0.923  -0.338  1.00  0.00           O  
HETATM   11  O3  UNL     1      10.492   0.256  -0.493  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.705  -0.352   1.047  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.633   1.079   1.638  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.386   1.703   1.068  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.231   0.622   0.277  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.659   0.673   0.015  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.333   1.968   0.495  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.633   2.072  -0.216  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.183   0.789  -0.746  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.657   0.988  -0.993  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.505   0.911   0.223  1.00  0.00           C  
HETATM   22  O4  UNL     1      -7.823   1.138  -0.140  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.305  -0.457   0.843  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.889  -0.564   1.265  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.906  -0.415   0.099  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.191  -1.634  -0.792  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.490  -0.438   0.634  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.855  -1.766   0.585  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.337  -1.763   0.329  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.249  -1.631  -1.057  1.00  0.00           O  
HETATM   31  C25 UNL     1       0.266  -0.634   1.021  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.169  -0.579   2.489  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.080  -2.605  -0.045  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.343  -1.973  -1.700  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.703  -2.247  -0.573  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.260   0.164  -1.007  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.502  -0.568   0.893  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.934   1.109   0.348  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.321   0.745  -1.909  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.662  -0.975  -1.732  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.810   0.212  -2.997  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.540   1.967  -1.458  1.00  0.00           H  
HETATM   43  H11 UNL     1       9.008   0.877  -2.789  1.00  0.00           H  
HETATM   44  H12 UNL     1      10.765   0.033   0.473  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.172  -0.948   1.879  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.521   1.663   1.500  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.440   1.008   2.751  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.255   2.184   1.820  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.702   2.528   0.372  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.334   0.581  -0.703  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.867   0.642  -1.079  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.669   2.827   0.417  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.513   1.790   1.592  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.363   2.603   0.434  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.476   2.753  -1.102  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.772   0.544  -1.773  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.758   2.038  -1.400  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.060   0.337  -1.788  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.226   1.672   0.979  1.00  0.00           H  
HETATM   60  H28 UNL     1      -8.266   0.313  -0.450  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.925  -0.456   1.776  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.680  -1.272   0.222  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.662   0.275   1.952  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.652  -1.510   1.772  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.226  -1.428  -1.200  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.300  -2.554  -0.206  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.537  -1.684  -1.659  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.580  -0.121   1.717  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.270  -2.416  -0.246  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.089  -2.364   1.491  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.034  -2.790   0.673  1.00  0.00           H  
HETATM   72  H40 UNL     1      -0.303  -2.534  -1.459  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.864  -1.407   2.738  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.713  -0.812   3.163  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.506   0.416   2.805  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   12   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7    8   41
CONECT    8    9   42   43
CONECT    9   10   10   11
CONECT   11   44
CONECT   12   13   31   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   31   50
CONECT   16   17   27   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   25   56
CONECT   20   21   57   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26   27
CONECT   26   65   66   67
CONECT   27   28   68
CONECT   28   29   69   70
CONECT   29   30   31   71
CONECT   30   72
CONECT   31   32
CONECT   32   73   74   75
END

HMDB0252868
     RDKit          3D
glycodeoxycholic acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1093    1.5737    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.7665    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.0908   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.8164    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.0600    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.7102   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -0.4183    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -0.5670    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    0.1490   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    0.6954   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    0.2457   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    0.0471    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.9619    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.2398    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.3017    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.9372    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.1069    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.8383    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.1493    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636    0.2602    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.3093   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    2.5499   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.5116   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.2345   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.5650   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.9979   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.6676   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.4539   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6460   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.8281   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.5259   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.4271   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.9483    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    2.4482    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.9069    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.5482   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.9011   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4286   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -0.7091    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -1.8622    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.1542    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -1.5653    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185    0.0646    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772    1.2157   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.8658    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.5905    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.9649    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -2.2225    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.3988    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -2.3908    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.8726    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.8687    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.3896    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.7535    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.1270    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.0655    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149   -0.6477    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.6785    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.9966   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    2.3745    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    1.8685   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    2.3424   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.5339   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.3279   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.9749   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -2.5846   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.5063   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.6016   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.2298   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.4350   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.8585   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    2.2443    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.0351   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -0.8646   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.1587   -1.5710 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  2  0
  5  7  1  0
  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycodeoxycholate	HMDB
Deoxycholate, glycine	HMDB
Glycine deoxycholate	HMDB
Acid, glycodeoxycholic	HMDB
2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]acetate	HMDB
Glycodeoxycholic acid	MeSH
Deoxycholylglycine	MeSH

Chemical Formula

C₂₆H₄₃NO₅

Average Molecular Weight

449.632

Monoisotopic Molecular Weight

449.314123489

IUPAC Name

2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

Traditional Name

glycodeoxycholic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

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

InChI Key

WVULKSPCQVQLCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	2.69	ALOGPS
logP	2.69	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122 m³·mol⁻¹	ChemAxon
Polarizability	51.96 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]-	237.778	30932474
DeepCCS	[M+Na]+	213.006	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholylglycine,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3989.5	Semi standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3718.7	Standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4464.6	Standard polar	33892256
Deoxycholylglycine,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4020.0	Semi standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3598.8	Standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4350.9	Standard polar	33892256
Deoxycholylglycine,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3973.8	Semi standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3783.9	Standard non polar	33892256
Deoxycholylglycine,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4482.7	Standard polar	33892256
Deoxycholylglycine,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3976.8	Semi standard non polar	33892256
Deoxycholylglycine,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3837.6	Standard non polar	33892256
Deoxycholylglycine,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4450.0	Standard polar	33892256
Deoxycholylglycine,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4025.9	Semi standard non polar	33892256
Deoxycholylglycine,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3601.1	Standard non polar	33892256
Deoxycholylglycine,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4286.9	Standard polar	33892256
Deoxycholylglycine,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3911.8	Semi standard non polar	33892256
Deoxycholylglycine,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3795.7	Standard non polar	33892256
Deoxycholylglycine,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4344.3	Standard polar	33892256
Deoxycholylglycine,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3843.7	Semi standard non polar	33892256
Deoxycholylglycine,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3766.8	Standard non polar	33892256
Deoxycholylglycine,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4243.1	Standard polar	33892256
Deoxycholylglycine,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3744.3	Semi standard non polar	33892256
Deoxycholylglycine,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3741.9	Standard non polar	33892256
Deoxycholylglycine,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4073.2	Standard polar	33892256
Deoxycholylglycine,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4227.7	Semi standard non polar	33892256
Deoxycholylglycine,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3978.9	Standard non polar	33892256
Deoxycholylglycine,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4572.8	Standard polar	33892256
Deoxycholylglycine,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4387.8	Semi standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4211.1	Standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4468.7	Standard polar	33892256
Deoxycholylglycine,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4426.7	Semi standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4344.4	Standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4606.0	Standard polar	33892256
Deoxycholylglycine,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4453.8	Semi standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4113.7	Standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4470.5	Standard polar	33892256
Deoxycholylglycine,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4452.4	Semi standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4227.3	Standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4590.0	Standard polar	33892256
Deoxycholylglycine,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4399.6	Semi standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4222.9	Standard non polar	33892256
Deoxycholylglycine,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4505.2	Standard polar	33892256
Deoxycholylglycine,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4558.0	Semi standard non polar	33892256
Deoxycholylglycine,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4353.6	Standard non polar	33892256
Deoxycholylglycine,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4422.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-1134900000-644cfc39faf0a321f0a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholylglycine GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-04	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 - Deoxycholylglycine 10V, Positive-QTOF	splash10-0ue9-0000900000-84c540087143c9a785b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylglycine 20V, Positive-QTOF	splash10-08nl-2448900000-3740ee95a294de9e50a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylglycine 40V, Positive-QTOF	splash10-0532-9511000000-22d4bfd58e1dc5f26ea9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylglycine 10V, Negative-QTOF	splash10-0002-0000900000-16486d7916accfd8ff40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylglycine 20V, Negative-QTOF	splash10-000t-1001900000-c5ecc6070dbeb599fbd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylglycine 40V, Negative-QTOF	splash10-05fr-9014200000-ccfabb4e5dc8e81b3bd8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

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

3373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glycodeoxycholic acid

METLIN ID

Not Available

PubChem Compound

3493

PDB ID

Not Available

ChEBI ID

91852

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

Not Available

Showing metabocard for Deoxycholylglycine (HMDB0242414)

MOL for HMDB0242414 (Deoxycholylglycine)

3D MOL for HMDB0242414 (Deoxycholylglycine)

3D SDF for HMDB0242414 (Deoxycholylglycine)

3D-SDF for HMDB0242414 (Deoxycholylglycine)

PDB for HMDB0242414 (Deoxycholylglycine)

3D PDB for HMDB0242414 (Deoxycholylglycine)

SMILES for HMDB0242414 (Deoxycholylglycine)

INCHI for HMDB0242414 (Deoxycholylglycine)

Structure for HMDB0242414 (Deoxycholylglycine)

3D Structure for HMDB0242414 (Deoxycholylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra