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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:59 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002640

Secondary Accession Numbers

HMDB02640

Metabolite Identification

Common Name

N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine

Description

N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine is an acyl glycine and a sulfated bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID: 16949895 ). As a bile acid sulfate, N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine is typically found in urine. These conjugates are formed as a part of detoxification of endogenous and exogenous components in the body (PMID:3584362 ).

Structure

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

Ursodeoxycholic acid 3-sulfate.mol
  Mrv0541 02231219332D          

 38 41  0  0  0  0            999 V2000
    3.0902    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1727   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0292   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3148   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4393    0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8559    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4859    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -0.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0292   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.7495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  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
 18 22  1  1  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 31  1  0  0  0  0
 12 30  1  6  0  0  0
 21 35  2  0  0  0  0
 25 36  1  6  0  0  0
  6 37  1  6  0  0  0
 10 38  1  1  0  0  0
  2 21  1  0  0  0  0
M  END

HMDB0002640
     RDKit          3D
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.4002    0.0271   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.2921    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8071   -1.3783    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.1594    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.1620   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7759   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -0.4449   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -0.4724   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    0.3223   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    0.8830   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    0.4641   -2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.7594    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3739   -1.0009    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.5463    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.5002    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0956    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.2195   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.6133   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.0251   -1.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554   -1.3166   -1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.1430   -0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6951    1.5655    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.0391   -1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9351    1.1430   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -1.1920   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -1.1015   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987   -1.1095   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1467   -2.3559   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.8667    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.3800    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0784    1.0641    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.1687    1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    1.5036    2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    3.1262    2.6392 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6572    3.7110    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    3.8845    3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    3.3375    3.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.8157   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    0.4168   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.8234   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6124    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6593    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -2.3516    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.9823    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.2351    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0513    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -0.0870   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -1.5282   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    0.6758   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.7153   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.3325    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0646    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.3512    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.3474    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.5843    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9210    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.2930   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.6803   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    0.4741   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.5262   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.4560   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.7634    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    2.2284   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.9075    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.7534   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    1.3786   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    2.0657   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -2.1227   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -1.1883   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.2425   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -2.0092   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.3172   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -2.2887    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.7456    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466   -0.6525    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.0502   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.1121    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.5219    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.0667    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8515    4.3685 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
 19 21  1  0
 21 22  1  1
 17 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 21 12  1  0
 30 23  1  0
 21 15  1  0
 32 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  6
 37 80  1  0
M  END

Ursodeoxycholic acid 3-sulfate.mol
  Mrv0541 02231219332D          

 38 41  0  0  0  0            999 V2000
    3.0902    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1727   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0292   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3148   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4393    0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8559    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4859    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -0.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0292   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.7495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  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
 18 22  1  1  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 31  1  0  0  0  0
 12 30  1  6  0  0  0
 21 35  2  0  0  0  0
 25 36  1  6  0  0  0
  6 37  1  6  0  0  0
 10 38  1  1  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002640

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1

> <INCHI_KEY>
BJPPZTDOLXZUSK-NLKBZSSJSA-N

> <FORMULA>
C26H43NO9S

> <MOLECULAR_WEIGHT>
545.686

> <EXACT_MASS>
545.265852669

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.03970452058957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.05919429273646905

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733238562997666

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1367334294275002

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1347702994321952

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
133.5846

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002640
     RDKit          3D
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.4002    0.0271   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.2921    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8071   -1.3783    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.1594    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.1620   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7759   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -0.4449   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -0.4724   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    0.3223   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    0.8830   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    0.4641   -2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.7594    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3739   -1.0009    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.5463    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.5002    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0956    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.2195   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.6133   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.0251   -1.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554   -1.3166   -1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.1430   -0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6951    1.5655    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.0391   -1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9351    1.1430   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -1.1920   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -1.1015   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987   -1.1095   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1467   -2.3559   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.8667    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.3800    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0784    1.0641    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.1687    1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    1.5036    2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    3.1262    2.6392 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6572    3.7110    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    3.8845    3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    3.3375    3.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.8157   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    0.4168   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.8234   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6124    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6593    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -2.3516    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.9823    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.2351    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0513    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -0.0870   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -1.5282   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    0.6758   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.7153   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.3325    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0646    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.3512    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.3474    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.5843    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9210    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.2930   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.6803   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    0.4741   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.5262   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.4560   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.7634    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    2.2284   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.9075    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.7534   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    1.3786   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    2.0657   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -2.1227   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -1.1883   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.2425   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -2.0092   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.3172   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -2.2887    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.7456    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466   -0.6525    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.0502   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.1121    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.5219    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.0667    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8515    4.3685 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
 19 21  1  0
 21 22  1  1
 17 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 21 12  1  0
 30 23  1  0
 21 15  1  0
 32 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  6
 37 80  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Ursodeoxycholic acid 3-sulfate.mol                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.768   7.450   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.882   5.564   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.370   5.963   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.680   8.539   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.256   7.849   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.922  -4.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.922  -3.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.589  -2.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.589  -5.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.255  -4.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.921  -5.459   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.588  -4.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.588  -3.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.746  -2.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.211  -2.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.116  -1.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.211  -0.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.687   1.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.598   2.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.996   3.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.484   4.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.193   1.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.746  -0.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.907   0.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.588  -0.069   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.921  -0.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.921  -2.379   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.255  -3.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.255  -1.609   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.746  -5.459   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       0.746  -6.999   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       2.286  -6.999   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.794  -6.999   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.746  -8.539   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.573   2.988   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.588   1.471   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.256  -5.459   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.255  -6.229   0.000  0.00  0.00           H+0
CONECT    1    3    4    5                                                  
CONECT    2    3   21                                                       
CONECT    3    2    1                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    7    9   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7   28                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   28   38                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   35    2                                                  
CONECT   22   18                                                            
CONECT   23   17   14   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   13   28                                                  
CONECT   28   27    8   10   29                                             
CONECT   29   28                                                            
CONECT   30   31   12                                                       
CONECT   31   32   33   34   30                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   21                                                            
CONECT   36   25                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0002640
HETATM    1  C1  UNL     1       3.400   0.027  -1.197  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.965  -0.292   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.807  -1.378   0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.250  -1.159   0.925  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.051  -1.162  -0.283  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.674  -1.776  -1.310  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.291  -0.445  -0.282  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.066  -0.472  -1.515  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.308   0.322  -1.316  1.00  0.00           C  
HETATM   10  O2  UNL     1       9.547   0.883  -0.220  1.00  0.00           O  
HETATM   11  O3  UNL     1      10.233   0.464  -2.335  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.551  -0.759   0.344  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.374  -1.001   1.840  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.053  -0.546   2.183  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.654  -0.500   0.840  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.026  -0.096   0.685  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.412  -0.219  -0.796  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.449   0.613  -1.599  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.052   0.025  -1.436  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.155  -1.317  -1.801  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.433   0.143  -0.003  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.695   1.565   0.373  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.835   0.039  -1.076  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.935   1.143  -2.140  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.446  -1.192  -1.758  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.945  -1.101  -1.835  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.599  -1.110  -0.469  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.147  -2.356  -0.161  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.470  -0.867   0.538  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.697   0.380   0.077  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.078   1.064   1.218  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.560   1.169   1.183  1.00  0.00           C  
HETATM   33  O6  UNL     1      -2.221   1.504   2.502  1.00  0.00           O  
HETATM   34  S1  UNL     1      -1.815   3.126   2.639  1.00  0.00           S  
HETATM   35  O7  UNL     1      -1.657   3.711   1.266  1.00  0.00           O  
HETATM   36  O8  UNL     1      -2.962   3.885   3.288  1.00  0.00           O  
HETATM   37  O9  UNL     1      -0.399   3.337   3.506  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.709   0.816  -1.655  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.438   0.417  -1.280  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.287  -0.823  -1.875  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.172   0.612   0.833  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.426  -1.659   1.819  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.591  -2.352   0.215  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.687  -1.982   1.586  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.413  -0.235   1.550  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.585   0.051   0.564  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.470  -0.087  -2.374  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.369  -1.528  -1.686  1.00  0.00           H  
HETATM   49  H12 UNL     1      11.199   0.676  -2.195  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.460  -1.715  -0.218  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.075  -0.332   2.381  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.503  -2.065   2.115  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.537  -1.351   2.804  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.031   0.347   2.787  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.614  -1.584   0.476  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.655  -0.921   1.162  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.146  -1.293  -1.041  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.494   1.680  -1.413  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.696   0.474  -2.683  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.555   0.526  -2.180  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.039  -1.456  -2.782  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.544   1.763   1.458  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.076   2.228  -0.265  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.741   1.907   0.198  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.667   0.753  -3.122  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.039   1.379  -2.194  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.450   2.066  -1.831  1.00  0.00           H  
HETATM   68  H31 UNL     1      -4.104  -2.123  -1.292  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.067  -1.188  -2.799  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.246  -0.243  -2.451  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.294  -2.009  -2.356  1.00  0.00           H  
HETATM   72  H35 UNL     1      -7.375  -0.317  -0.387  1.00  0.00           H  
HETATM   73  H36 UNL     1      -8.021  -2.289   0.301  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.833  -1.746   0.585  1.00  0.00           H  
HETATM   75  H38 UNL     1      -5.947  -0.652   1.531  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.522   1.050  -0.317  1.00  0.00           H  
HETATM   77  H40 UNL     1      -4.455   2.112   1.390  1.00  0.00           H  
HETATM   78  H41 UNL     1      -4.341   0.522   2.164  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.358   2.067   0.568  1.00  0.00           H  
HETATM   80  H43 UNL     1      -0.449   2.851   4.369  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   12   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6    7
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   10   11
CONECT   11   49
CONECT   12   13   21   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   21   55
CONECT   16   17   32   56
CONECT   17   18   23   57
CONECT   18   19   58   59
CONECT   19   20   21   60
CONECT   20   61
CONECT   21   22
CONECT   22   62   63   64
CONECT   23   24   25   30
CONECT   24   65   66   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28   29   72
CONECT   28   73
CONECT   29   30   74   75
CONECT   30   31   76
CONECT   31   32   77   78
CONECT   32   33   79
CONECT   33   34
CONECT   34   35   35   36   36
CONECT   34   37
CONECT   37   80
END

HMDB0002640
     RDKit          3D
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.4002    0.0271   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.2921    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8071   -1.3783    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.1594    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.1620   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.7759   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -0.4449   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -0.4724   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    0.3223   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    0.8830   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    0.4641   -2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.7594    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3739   -1.0009    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.5463    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.5002    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0956    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.2195   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.6133   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.0251   -1.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554   -1.3166   -1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.1430   -0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6951    1.5655    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.0391   -1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9351    1.1430   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -1.1920   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -1.1015   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987   -1.1095   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1467   -2.3559   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.8667    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.3800    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0784    1.0641    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.1687    1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    1.5036    2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    3.1262    2.6392 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6572    3.7110    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    3.8845    3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    3.3375    3.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.8157   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    0.4168   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.8234   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6124    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6593    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -2.3516    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.9823    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.2351    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0513    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -0.0870   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -1.5282   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    0.6758   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.7153   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.3325    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0646    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.3512    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.3474    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.5843    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9210    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.2930   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.6803   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    0.4741   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.5262   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.4560   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.7634    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    2.2284   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.9075    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.7534   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    1.3786   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    2.0657   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -2.1227   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -1.1883   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.2425   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -2.0092   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -0.3172   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -2.2887    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -1.7456    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466   -0.6525    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.0502   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.1121    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.5219    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.0667    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8515    4.3685 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
 19 21  1  0
 21 22  1  1
 17 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 21 12  1  0
 30 23  1  0
 21 15  1  0
 32 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  6
 37 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[(3a,5b,7a,12a)-3,12-Dihydroxy-24-oxo-7-(sulphooxy)cholan-24-yl]-glycine	Generator
2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate	Generator, HMDB
2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate	Generator, HMDB
2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetic acid	Generator, HMDB

Chemical Formula

C₂₆H₄₃NO₉S

Average Molecular Weight

545.686

Monoisotopic Molecular Weight

545.265852669

IUPAC Name

2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

71977-73-6

SMILES

[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1

InChI Key

BJPPZTDOLXZUSK-NLKBZSSJSA-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
Sulfated steroid skeleton
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Fatty amide
Sulfuric acid ester
Alkyl sulfate
N-acyl-amine
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002640)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002640)

Source

Endogenous

Endogenous (HMDB: HMDB0002640)

Animal

Animal (HMDB: HMDB0002640)

Microbe

Microbe (HMDB: HMDB0002640)

Exogenous

Food

Food (HMDB: HMDB0002640)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002640)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002640)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002640)

Lipid metabolism pathway (HMDB: HMDB0002640)

Cellular process

Cell signaling (HMDB: HMDB0002640)

Biochemical process

Lipid transport (HMDB: HMDB0002640)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002640)

Molecular messenger

Signaling molecule (HMDB: HMDB0002640)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002640)

Physical Properties

State

Solid

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
Water Solubility	0.18 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	0.059	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.58 m³·mol⁻¹	ChemAxon
Polarizability	58.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	262.657	30932474
DeepCCS	[M+Na]+	237.113	30932474
AllCCS	[M+H]+	224.2	32859911
AllCCS	[M+H-H2O]+	222.9	32859911
AllCCS	[M+NH4]+	225.3	32859911
AllCCS	[M+Na]+	225.6	32859911
AllCCS	[M-H]-	218.6	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	224.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.71 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7318 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	143.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2699.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	532.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	582.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	192.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	981.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	514.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1692.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	162.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	5159.6	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	3827.7	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	4695.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4358.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4328.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4337.2	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4387.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4353.1	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4273.6	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4322.2	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4266.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4310.1	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4292.1	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4248.4	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4291.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4263.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4294.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4307.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4184.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4246.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4213.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4236.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4224.2	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4209.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4246.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4196.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4220.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4220.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4128.0	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4759.0	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4975.8	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4160.1	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4819.6	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5023.6	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4182.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4849.7	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5148.7	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4164.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4790.3	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5023.8	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4171.0	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4842.5	Standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4988.4	Standard polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4565.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4540.4	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4591.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4581.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4604.1	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4743.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4759.0	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4704.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4730.6	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4766.4	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4721.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4702.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4737.7	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4748.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4778.9	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4860.4	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4907.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4868.6	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4942.3	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4850.8	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4914.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4920.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4844.5	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4917.0	Semi standard non polar	33892256
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4889.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gl9-1231490000-253283480a4fc4a47a7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2110129000-a9dfafcc5584b8686baf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS ("N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-14	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 - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-004i-2000490000-2e8d2cfb1348e6d760d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-0059-6000920000-cca4d584b697cef683eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-004i-9002400000-b0343d0969f16bb3a4f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-002f-0000290000-f5afc42d6a3480129a02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-0002-3000930000-f62f0db1db3c100bce9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00di-9101100000-fbc092ad5516e9401161	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-0006-0000090000-fee96f51477bba0d1d44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-002f-2000290000-1a2b57c158397d0e4193	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00di-9000320000-8a28de6f794a57ce1524	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-004j-0000090000-6b6a2f9cd994ee7fd4bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-03fv-6413490000-b5b0edeb8a2748d05391	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-0a4j-9301100000-bfb0977d7351d65bda46	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Gall Bladder
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

FDB023035

KNApSAcK ID

Not Available

Chemspider ID

13628378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6726

PubChem Compound

21252317

PDB ID

Not Available

ChEBI ID

Not Available

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

Goto T, Myint KT, Sato K, Wada O, Kakiyama G, Iida T, Hishinuma T, Mano N, Goto J: LC/ESI-tandem mass spectrometric determination of bile acid 3-sulfates in human urine 3beta-Sulfooxy-12alpha-hydroxy-5beta-cholanoic acid is an abundant nonamidated sulfate. J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Feb 1;846(1-2):69-77. Epub 2006 Sep 1. [PubMed:16949895 ]
Goto J, Chikai T, Nambara T: Studies on steroids. CCXXVII. Separation and determination of bile acid 7- and 12-sulphates in urine by high-performance liquid chromatography with fluorescence labelling. J Chromatogr. 1987 Mar 20;415(1):45-52. [PubMed:3584362 ]

Enzymes

Enzyme Details

1. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Enzyme Details

2. Glycine N-acyltransferase-like protein 1

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers an acyl group to the N-terminus of glutamine. Can use phenylacetyl-CoA as an acyl donor.
Gene Name:: GLYATL1
Uniprot ID:: Q969I3
Molecular weight:: 35100.895

Enzyme Details

3. Glycine N-acyltransferase-like protein 2

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers the acyl group to the N-terminus of glycine. Conjugates numerous substrates, such as arachidonoyl-CoA and saturated medium and long-chain acyl-CoAs ranging from chain-length C8:0-CoA to C18:0-CoA, to form a variety of N-acylglycines. Shows a preference for monounsaturated fatty acid oleoyl-CoA (C18:1-CoA) as an acyl donor. Does not exhibit any activity toward C22:6-CoA and chenodeoxycholoyl-CoA, nor toward serine or alanine.
Gene Name:: GLYATL2
Uniprot ID:: Q8WU03
Molecular weight:: 34277.055

Enzyme Details

4. Glycine N-acyltransferase-like protein 3

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers the acyl group to the N- terminus of glycine
Gene Name:: GLYATL3
Uniprot ID:: Q5SZD4
Molecular weight:: 32703.3

Showing metabocard for N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine (HMDB0002640)

MOL for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D MOL for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D SDF for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D-SDF for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

PDB for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D PDB for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

SMILES for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

INCHI for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

Structure for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D Structure for HMDB0002640 (N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes