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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 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002496

Secondary Accession Numbers

HMDB02496

Metabolite Identification

Common Name

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

Description

N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine (Glycochenodeoxycholate 7-sulfate) is an acyl glycine and a bile acid-glycine conjugate. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine. Glycochenodeoxycholate 7-sulfate is also a sulphated bile acid. Sulphated bile acids are found mainly in the urine. The sulphate group not only prevents its tubular reabsorption but also its absorption from the intestine.

Structure

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


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   12.5553   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724   -6.7705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9894   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7067   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4127   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -6.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8470   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5641   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746   -9.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4746   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7601   -8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9036   -9.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9036   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1891   -8.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1891  -10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6181   -7.8864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6181   -8.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9036   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2630   -7.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9716   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622   -8.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780  -10.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -8.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -10.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -8.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585   -9.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -9.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9690   -7.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4093   -5.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665  -10.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760   -6.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923  -11.3989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181  -12.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7738  -11.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108  -11.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  0  0  0  0
 21 19  1  0  0  0  0
 15 20  1  0  0  0  0
 22 21  1  0  0  0  0
 17 15  1  0  0  0  0
 17 22  1  0  0  0  0
 23 19  1  0  0  0  0
 20 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 14 26  1  6  0  0  0
  9 27  1  1  0  0  0
 19 28  1  1  0  0  0
 10 29  1  1  0  0  0
 15 30  1  1  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
 23 33  1  6  0  0  0
  2 23  1  0  0  0  0
  5 34  2  0  0  0  0
 16 35  1  6  0  0  0
 36  8  2  0  0  0  0
 37  8  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
M  END

HMDB0002496
     RDKit          3D
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.9384   -1.0960   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.6964   -0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7384   -1.2666    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.8470    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.5787    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.3816    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    1.0287    1.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    2.4420    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    2.9678    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    2.2208    3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    4.3066    2.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.0560   -1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4595   -2.5000   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.5988   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.1765   -0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8202   -0.9724   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8871    0.3811    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7320    0.7790    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.6917    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.7235   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -1.5971    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.4700    1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8134    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.6023    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.9571    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.6161    1.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0550    4.0067    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.1115   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.6098    0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7943    0.2066   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.9994   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3523   -1.0414   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -2.3019   -3.5373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1125   -1.8341   -4.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.8170   -4.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.5694   -2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.6298   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.6826   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1882   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.4062   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -2.3800    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.9658    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3126    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -1.3479    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3977    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.9554    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    2.6797    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    4.6338    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.5049   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -3.2148   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.7066   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.9745   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.2816   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -0.6578   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -1.7661    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.1310   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.2944    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.8801    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.0076    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.3514   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.0356    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -2.0346    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.4971    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.1720    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -1.5772    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.5673    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    1.2972    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    2.5343    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.0943    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.7279    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    2.4485    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    4.2878    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    2.3070   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    2.6139   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    0.0899    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -0.0773   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    1.0564   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.8857   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1858   -3.1627 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  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 20 12  1  0
 29 22  1  0
 20 15  1  0
 31 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  1
 30 76  1  0
 30 77  1  0
 31 78  1  1
 36 79  1  0
M  END


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   12.5553   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724   -6.7705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9894   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7067   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4127   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -6.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8470   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5641   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746   -9.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4746   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7601   -8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9036   -9.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9036   -9.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1891   -8.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1891  -10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6181   -7.8864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6181   -8.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9036   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2630   -7.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9716   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622   -8.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780  -10.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -8.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -10.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -8.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585   -9.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -9.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9690   -7.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4093   -5.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665  -10.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760   -6.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923  -11.3989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181  -12.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7738  -11.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108  -11.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  0  0  0  0
 21 19  1  0  0  0  0
 15 20  1  0  0  0  0
 22 21  1  0  0  0  0
 17 15  1  0  0  0  0
 17 22  1  0  0  0  0
 23 19  1  0  0  0  0
 20 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 14 26  1  6  0  0  0
  9 27  1  1  0  0  0
 19 28  1  1  0  0  0
 10 29  1  1  0  0  0
 15 30  1  1  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
 23 33  1  6  0  0  0
  2 23  1  0  0  0  0
  5 34  2  0  0  0  0
 16 35  1  6  0  0  0
 36  8  2  0  0  0  0
 37  8  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002496

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GLYPHOJMMLQNJQ-GYPHWSFCSA-N

> <FORMULA>
C26H43NO8S

> <MOLECULAR_WEIGHT>
529.687

> <EXACT_MASS>
529.270938047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20790428414321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
1.4429577511447726

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.773295261897417

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0508441956141938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.465221558828384

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
132.0691

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002496
     RDKit          3D
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.9384   -1.0960   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.6964   -0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7384   -1.2666    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.8470    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.5787    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.3816    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    1.0287    1.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    2.4420    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    2.9678    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    2.2208    3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    4.3066    2.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.0560   -1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4595   -2.5000   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.5988   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.1765   -0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8202   -0.9724   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8871    0.3811    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7320    0.7790    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.6917    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.7235   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -1.5971    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.4700    1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8134    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.6023    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.9571    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.6161    1.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0550    4.0067    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.1115   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.6098    0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7943    0.2066   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.9994   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3523   -1.0414   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -2.3019   -3.5373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1125   -1.8341   -4.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.8170   -4.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.5694   -2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.6298   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.6826   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1882   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.4062   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -2.3800    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.9658    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3126    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -1.3479    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3977    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.9554    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    2.6797    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    4.6338    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.5049   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -3.2148   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.7066   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.9745   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.2816   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -0.6578   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -1.7661    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.1310   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.2944    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.8801    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.0076    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.3514   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.0356    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -2.0346    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.4971    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.1720    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -1.5772    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.5673    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    1.2972    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    2.5343    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.0943    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.7279    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    2.4485    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    4.2878    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    2.3070   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    2.6139   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    0.0899    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -0.0773   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    1.0564   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.8857   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1858   -3.1627 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  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 20 12  1  0
 29 22  1  0
 20 15  1  0
 31 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  1
 30 76  1  0
 30 77  1  0
 31 78  1  1
 36 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      23.437 -11.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.775 -12.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.114 -11.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.453 -12.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.770 -11.877   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      30.109 -12.638   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.448 -11.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.786 -12.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.553 -17.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.553 -18.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.219 -16.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.219 -19.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885 -17.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.885 -18.571   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.220 -17.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.220 -18.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.886 -16.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.886 -19.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.554 -14.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.554 -16.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.220 -13.951   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.887 -14.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.758 -13.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.080 -14.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.063 -16.267   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.452 -19.420   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.550 -15.504   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.544 -13.051   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      19.524 -20.150   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      22.239 -15.557   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      20.829 -17.723   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      23.544 -17.827   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      26.075 -13.286   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      28.764 -10.650   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      23.831 -19.446   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      34.115 -11.860   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      32.796 -14.178   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      23.879 -21.278   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      23.927 -23.110   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.711 -21.230   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.047 -21.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   36   37                                                  
CONECT    9   11   17   10   27                                             
CONECT   10   12   18    9   29                                             
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13   26                                                  
CONECT   15   16   20   17   30                                             
CONECT   16   15   18   35                                                  
CONECT   17    9   15   22   31                                             
CONECT   18   16   10                                                       
CONECT   19   21   23   20   28                                             
CONECT   20   15   19   25   32                                             
CONECT   21   19   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19   24   33    2                                             
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
CONECT   26   14                                                            
CONECT   27    9                                                            
CONECT   28   19                                                            
CONECT   29   10                                                            
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34    5                                                            
CONECT   35   16   38                                                       
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0002496
HETATM    1  C1  UNL     1       3.938  -1.096  -1.980  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.133  -0.696  -0.728  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.738  -1.267   0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.155  -0.847   0.786  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.375   0.579   0.988  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.429   1.382   0.972  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.705   1.029   1.206  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.935   2.442   1.409  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.210   2.968   2.590  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.489   2.221   3.299  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.348   4.307   2.893  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.741  -1.056  -1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.459  -2.500  -1.290  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.066  -2.599  -1.100  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.509  -1.176  -0.876  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.820  -0.972  -0.261  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.887   0.381   0.373  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.732   0.779   1.211  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.535   0.692   0.364  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.686  -0.724  -0.013  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.685  -1.597   1.206  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.204   0.470   1.113  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.462  -0.813   1.908  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.232   1.602   2.095  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.665   1.957   2.432  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.261   2.616   1.202  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.055   4.007   1.258  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.585   2.112  -0.029  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.272   0.610   0.048  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.794   0.207  -1.305  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.892  -0.999  -1.338  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.352  -1.041  -2.623  1.00  0.00           O  
HETATM   33  S1  UNL     1      -2.996  -2.302  -3.537  1.00  0.00           S  
HETATM   34  O6  UNL     1      -4.112  -1.834  -4.426  1.00  0.00           O  
HETATM   35  O7  UNL     1      -1.892  -2.817  -4.417  1.00  0.00           O  
HETATM   36  O8  UNL     1      -3.511  -3.569  -2.571  1.00  0.00           O  
HETATM   37  H1  UNL     1       3.450  -0.630  -2.864  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.964  -0.683  -1.943  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.903  -2.188  -2.142  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.207   0.406  -0.693  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.736  -2.380   0.529  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.160  -0.966   1.419  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.866  -1.313   0.069  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.412  -1.348   1.769  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.533   0.398   1.230  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.474   2.955   0.514  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.012   2.680   1.476  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.180   4.634   3.338  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.449  -0.505  -1.958  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.003  -3.215  -0.680  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.705  -2.707  -2.363  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.514  -2.974  -2.040  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.331  -3.282  -0.296  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.461  -0.658  -1.864  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.131  -1.766   0.463  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.941   1.131  -0.471  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.649   0.294   2.179  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.850   1.880   1.423  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.420   1.008   0.954  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.374   1.351  -0.512  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.888  -1.036   2.151  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.337  -2.035   1.373  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.345  -2.497   1.109  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.506  -1.172   2.375  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.971  -1.577   1.320  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.119  -0.567   2.766  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.752   1.297   3.057  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.763   2.534   1.701  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.291   1.094   2.676  1.00  0.00           H  
HETATM   70  H34 UNL     1      -4.685   2.728   3.244  1.00  0.00           H  
HETATM   71  H35 UNL     1      -6.358   2.448   1.158  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.047   4.288   2.209  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.167   2.307  -0.948  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.605   2.614  -0.165  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.201   0.090   0.362  1.00  0.00           H  
HETATM   76  H40 UNL     1      -4.713  -0.077  -1.900  1.00  0.00           H  
HETATM   77  H41 UNL     1      -3.368   1.056  -1.911  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.565  -1.886  -1.260  1.00  0.00           H  
HETATM   79  H43 UNL     1      -4.017  -4.186  -3.163  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   12   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    6    7
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   10   11
CONECT   11   48
CONECT   12   13   20   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   20   54
CONECT   16   17   31   55
CONECT   17   18   22   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21
CONECT   21   61   62   63
CONECT   22   23   24   29
CONECT   23   64   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   29   73   74
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   32   78
CONECT   32   33
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   79
END

HMDB0002496
     RDKit          3D
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.9384   -1.0960   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.6964   -0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7384   -1.2666    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.8470    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.5787    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.3816    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    1.0287    1.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    2.4420    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    2.9678    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    2.2208    3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    4.3066    2.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.0560   -1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4595   -2.5000   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.5988   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.1765   -0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8202   -0.9724   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8871    0.3811    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7320    0.7790    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.6917    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.7235   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -1.5971    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.4700    1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4618   -0.8134    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.6023    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.9571    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.6161    1.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0550    4.0067    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    2.1115   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.6098    0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7943    0.2066   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.9994   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3523   -1.0414   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -2.3019   -3.5373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1125   -1.8341   -4.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.8170   -4.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.5694   -2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.6298   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.6826   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1882   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.4062   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -2.3800    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.9658    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3126    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -1.3479    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3977    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.9554    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    2.6797    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    4.6338    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.5049   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -3.2148   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.7066   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.9745   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.2816   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -0.6578   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -1.7661    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.1310   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.2944    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.8801    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.0076    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.3514   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.0356    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -2.0346    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.4971    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.1720    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -1.5772    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.5673    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    1.2972    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    2.5343    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.0943    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.7279    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    2.4485    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    4.2878    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    2.3070   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    2.6139   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    0.0899    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -0.0773   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    1.0564   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.8857   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1858   -3.1627 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  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 20 12  1  0
 29 22  1  0
 20 15  1  0
 31 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  1
 30 76  1  0
 30 77  1  0
 31 78  1  1
 36 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3alpha-Hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine	ChEBI
N-(3a-Hydroxy-7a-sulfooxy-5b-cholan-24-oyl)glycine	Generator
N-(3a-Hydroxy-7a-sulphooxy-5b-cholan-24-oyl)glycine	Generator
N-(3alpha-Hydroxy-7alpha-sulphooxy-5beta-cholan-24-oyl)glycine	Generator
N-(3Α-hydroxy-7α-sulfooxy-5β-cholan-24-oyl)glycine	Generator
N-(3Α-hydroxy-7α-sulphooxy-5β-cholan-24-oyl)glycine	Generator
N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulphooxy)cholan-24-yl]-glycine	Generator
Glycochenodeoxycholate 7-sulfate	HMDB, Generator
Glycochenodeoxycholate 7-sulphate	HMDB, Generator
Glycochenodeoxycholic acid 7-sulfate	HMDB
Glycochenodeoxycholic acid 7-sulphate	HMDB
Glycochenodeoxycholyl 7-sulfate	HMDB
Glycochenodeoxycholyl 7-sulphate	HMDB
Glycochenodeoxycholic acid 7-sulfuric acid	Generator, HMDB
Glycochenodeoxycholic acid 7-sulphuric acid	Generator, HMDB

Chemical Formula

C₂₆H₄₃NO₈S

Average Molecular Weight

529.687

Monoisotopic Molecular Weight

529.270938047

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

67030-55-1

SMILES

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

InChI Identifier

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

InChI Key

GLYPHOJMMLQNJQ-GYPHWSFCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

sulfooxy steroid (CHEBI:52031 )
Glycine conjugates (LMST05030005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002496)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002496)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002496)

Source

Endogenous

Endogenous (HMDB: HMDB0002496)

Animal

Animal (HMDB: HMDB0002496)

Exogenous

Food

Food (HMDB: HMDB0002496)

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: HMDB0002496)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002496)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002496)

Lipid metabolism pathway (HMDB: HMDB0002496)

Cellular process

Cell signaling (HMDB: HMDB0002496)

Biochemical process

Lipid transport (HMDB: HMDB0002496)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002496)

Molecular messenger

Signaling molecule (HMDB: HMDB0002496)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002496)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	218.803	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001893

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	0.01	ALOGPS
logP	1.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	57.21 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]-	270.023	30932474
DeepCCS	[M+Na]+	244.044	30932474
AllCCS	[M+H]+	221.7	32859911
AllCCS	[M+H-H2O]+	220.5	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.2	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.9	32859911
AllCCS	[M+HCOO]-	220.9	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.	6.92 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4926 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	95.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2930.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	648.7 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	690.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	155.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1175.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	566.9 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	1821.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	275.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	207.4 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	87.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	5000.7	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	3851.8	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	4573.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4133.0	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4126.8	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4221.0	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4151.7	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4084.9	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4169.6	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4104.9	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4157.8	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4108.7	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4154.0	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	4101.8	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	4579.3	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	5162.2	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4068.7	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4624.8	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5252.2	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4092.3	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4602.8	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	5183.9	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4100.6	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4634.4	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5159.6	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4056.6	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4762.3	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4989.9	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4351.7	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4391.0	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4384.4	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4406.4	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	4560.4	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4565.8	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4592.1	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4579.6	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #5	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]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4611.7	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4591.0	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	4723.6	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	5386.2	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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]1CC[C@H]2[C@H]3[C@H](CC[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	5217.8	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #2	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]1CC[C@H]2[C@H]3[C@H](CC[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	4770.9	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #2	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]1CC[C@H]2[C@H]3[C@H](CC[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	5421.5	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #2	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]1CC[C@H]2[C@H]3[C@H](CC[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	5304.2	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	4764.2	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	5391.8	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[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	5257.2	Standard polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #4	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]1CC[C@H]2[C@H]3[C@H](CC[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	4758.2	Semi standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #4	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]1CC[C@H]2[C@H]3[C@H](CC[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	5437.3	Standard non polar	33892256
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,3TBDMS,isomer #4	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]1CC[C@H]2[C@H]3[C@H](CC[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	5231.2	Standard 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)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nt9-1211950000-240f1393275d0bac60f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2101029000-bba999add02a63a5ade4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS ("N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine,1TMS,#1" TMS) - 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)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-03e9-4000890000-ce4f58a5852e63ef500d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-0059-8002900000-45211dfeaddffb7ceabe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-004i-9004200000-f6a2ab7ebcea4fd6a951	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-004i-0000490000-677a58b1c1864daa52b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-008a-3000920000-f2cab07a2ae7567da387	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00di-9101100000-02088e18627c221a62ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-004i-0000090000-47108d59914be103681d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-01t9-4000980000-f0f78192720fd9ab5ea6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00fr-9000220000-835a84594b88cd9fdeb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-001i-0001490000-9c8c9ba0b4d069fd40a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-001i-1004910000-731d52c3c088f18e6273	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-0a4m-9341400000-a24f7508c4b762026cb0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023014

KNApSAcK ID

Not Available

Chemspider ID

254

KEGG Compound ID

C01324

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bromide

METLIN ID

Not Available

PubChem Compound

259

PDB ID

Not Available

ChEBI ID

15858

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

(). Lepage G, Roy CC, Weber AM. Separation of sulfated from non-sulfated serum bile acids without the use of Sephadex columns. J Lipid Res. 1981 May;22(4):705-11.. .

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)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine (HMDB0002496)

MOL for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D MOL for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D SDF for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D-SDF for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

PDB for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D PDB for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

SMILES for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

INCHI for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

Structure for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

3D Structure for HMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes