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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:53 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002429

Secondary Accession Numbers

HMDB02429

Metabolite Identification

Common Name

(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid

Description

(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid is a natural human metabolite of Taurolithocholic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02231219322D          

 50 54  0  0  1  0            999 V2000
   16.3182   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426   -5.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7467   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4711   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752   -4.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8996   -5.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3281   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0323   -4.7959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1801   -8.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4656   -7.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -7.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6091   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946   -7.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8946   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3236   -6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3236   -7.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6091   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947   -6.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0384   -5.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7330   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7376   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3042   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1788   -9.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6050   -6.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -8.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3182   -8.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444   -5.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7289  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805  -10.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9774  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2320  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805  -11.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4621   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6023   -4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -9.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.9813    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
  9  8  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
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 10  1  0  0  0  0
 22 20  1  0  0  0  0
 16 21  1  0  0  0  0
 23 22  1  0  0  0  0
 18 16  1  0  0  0  0
 18 23  1  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 20 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  1  0  0  0
 16 30  1  1  0  0  0
 18 31  1  6  0  0  0
 21 32  1  6  0  0  0
  2 24  1  0  0  0  0
  5 33  2  0  0  0  0
 24 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 41 42  1  0  0  0  0
 15 44  1  0  0  0  0
 46  9  2  0  0  0  0
 47  9  2  0  0  0  0
 48  9  1  0  0  0  0
 49 38  2  0  0  0  0
 50 38  1  0  0  0  0
M  END

HMDB0002429
     RDKit          3D
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
 98102  0  0  0  0  0  0  0  0999 V2000
    4.4008    2.9298   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.7859   -0.6348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0938    0.9953   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.8924    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.0790    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.1479    0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    1.6582    1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094    0.8776    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    0.2183    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -0.7301    1.7779 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0358   -1.7250    2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.1750    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809   -1.4566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0910   -1.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621    0.4650   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.4499   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2246   -1.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0697   -1.2512   -1.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0101   -1.2384   -2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -0.4828   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.9713   -0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074    0.2496   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.2077    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -0.6841    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    0.0237    0.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6866   -0.7836    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061   -0.0323    1.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6951   -0.7728    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3747   -1.8959    2.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -0.2118    2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5321    0.3584    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.6380    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6003    0.3179   -0.9973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6415   -0.9360   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.7228   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1675    2.0938   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.3206    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.1153    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.4815    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7118   -2.9835    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.7807   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4640   -0.7234    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.3872    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.0130   -0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423   -1.2683   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    2.5479   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.4634   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    3.6898   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.3051    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.2605    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.4717   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    2.7046    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    2.3167    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    2.6898    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    1.5213    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818    0.0970    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747   -0.4775    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374    1.0049    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731   -0.7811   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.8581   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.1688   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    1.2739   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -1.4967   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.1270   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.7514   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -2.2790   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9744   -0.5823   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6203    0.6489    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    0.8309    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    0.9301    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9189    2.5565   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0665   -0.0772    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0640   -1.4431    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -1.2764   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  1
 27 76  1  1
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  6
 34 81  1  0
 35 82  1  6
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
M  END


  Mrv0541 02231219322D          

 50 54  0  0  1  0            999 V2000
   16.3182   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426   -5.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7467   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4711   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752   -4.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8996   -5.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3281   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0323   -4.7959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1801   -8.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4656   -7.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -7.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6091   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946   -7.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8946   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3236   -6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3236   -7.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6091   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947   -6.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0384   -5.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7330   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7376   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3042   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1788   -9.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6050   -6.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -8.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3182   -8.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444   -5.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7289  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805  -10.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9774  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2320  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805  -11.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4621   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6023   -4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -9.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.9813    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
  9  8  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
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 10  1  0  0  0  0
 22 20  1  0  0  0  0
 16 21  1  0  0  0  0
 23 22  1  0  0  0  0
 18 16  1  0  0  0  0
 18 23  1  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 20 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  1  0  0  0
 16 30  1  1  0  0  0
 18 31  1  6  0  0  0
 21 32  1  6  0  0  0
  2 24  1  0  0  0  0
  5 33  2  0  0  0  0
 24 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 41 42  1  0  0  0  0
 15 44  1  0  0  0  0
 46  9  2  0  0  0  0
 47  9  2  0  0  0  0
 48  9  1  0  0  0  0
 49 38  2  0  0  0  0
 50 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002429

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
YRKZDONPVFEWNN-CNEWWJQRSA-N

> <FORMULA>
C32H53NO11S

> <MOLECULAR_WEIGHT>
659.828

> <EXACT_MASS>
659.333932233

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24174916200681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.7565979716693728

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.467423682017213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9794414693784885

> <JCHEM_PKA_STRONGEST_BASIC>
0.08354493465931556

> <JCHEM_POLAR_SURFACE_AREA>
199.92

> <JCHEM_REFRACTIVITY>
161.36720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002429
     RDKit          3D
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
 98102  0  0  0  0  0  0  0  0999 V2000
    4.4008    2.9298   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.7859   -0.6348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0938    0.9953   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.8924    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.0790    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.1479    0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    1.6582    1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094    0.8776    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    0.2183    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -0.7301    1.7779 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0358   -1.7250    2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.1750    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809   -1.4566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0910   -1.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621    0.4650   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.4499   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2246   -1.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0697   -1.2512   -1.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0101   -1.2384   -2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -0.4828   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.9713   -0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074    0.2496   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.2077    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -0.6841    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    0.0237    0.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6866   -0.7836    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061   -0.0323    1.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6951   -0.7728    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3747   -1.8959    2.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -0.2118    2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5321    0.3584    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.6380    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6003    0.3179   -0.9973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6415   -0.9360   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.7228   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1675    2.0938   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.3206    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.1153    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.4815    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7118   -2.9835    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.7807   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4640   -0.7234    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.3872    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.0130   -0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423   -1.2683   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    2.5479   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.4634   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    3.6898   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.3051    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.2605    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.4717   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    2.7046    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    2.3167    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    2.6898    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    1.5213    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818    0.0970    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747   -0.4775    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374    1.0049    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731   -0.7811   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.8581   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.1688   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    1.2739   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -1.4967   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.1270   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.7514   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -2.2790   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.2817   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.7903   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.6000   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.5823   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.7730   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.7866   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.9126    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.6489    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    0.8309    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    0.9301    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9291    0.6298    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3692   -0.3442    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3200    1.8830    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9502    1.0509   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -1.6612   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.4716   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9189    2.5565   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -2.2642    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -1.2645    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.0772    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.8610    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -3.3863   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -3.4462    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -3.3411    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    0.2968   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -1.6452    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3965    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.3522    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    0.3630    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -2.1750   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.4431    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -1.2764   -1.0150 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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 14  1  0
 44 17  1  0
 41 18  1  0
 39 21  1  0
 35 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  0
 14 60  1  6
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  1
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  1
 27 76  1  1
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  6
 34 81  1  0
 35 82  1  6
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  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      30.461  -9.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.813  -9.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.127  -9.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.479  -9.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.794  -9.083   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      37.146  -9.820   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      38.460  -9.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.812  -9.755   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      41.127  -8.952   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      26.470 -14.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.470 -15.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.136 -13.364   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.136 -16.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.802 -14.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.802 -15.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.137 -14.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.137 -15.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.803 -13.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.803 -16.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.471 -11.824   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.471 -13.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.137 -11.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.803 -11.824   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.805 -11.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.102 -11.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.110 -13.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.435 -10.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.441 -12.738   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      26.467 -17.175   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      29.129 -12.503   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      27.798 -14.982   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      30.461 -15.009   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      35.756  -7.544   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      33.123 -10.571   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      18.161 -17.328   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.161 -18.946   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.564 -16.518   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.758 -16.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.564 -19.762   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.758 -19.762   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.966 -17.328   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.966 -18.946   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.564 -21.381   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.369 -16.518   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.369 -19.762   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      42.441  -8.150   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      41.929 -10.267   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.324  -7.638   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.356 -17.328   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.757 -14.898   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   46   47   48                                             
CONECT   10   12   18   11   28                                             
CONECT   11   13   19   10   29                                             
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14   44                                                  
CONECT   16   17   21   18   30                                             
CONECT   17   16   19                                                       
CONECT   18   10   16   23   31                                             
CONECT   19   17   11                                                       
CONECT   20   22   24   21   27                                             
CONECT   21   16   20   26   32                                             
CONECT   22   20   23                                                       
CONECT   23   22   18                                                       
CONECT   24   20   25    2   34                                             
CONECT   25   24   26                                                       
CONECT   26   21   25                                                       
CONECT   27   20                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   16                                                            
CONECT   31   18                                                            
CONECT   32   21                                                            
CONECT   33    5                                                            
CONECT   34   24                                                            
CONECT   35   36   37   38                                                  
CONECT   36   35   39   40                                                  
CONECT   37   35   41                                                       
CONECT   38   35   49   50                                                  
CONECT   39   36   42   43                                                  
CONECT   40   36                                                            
CONECT   41   37   44   42                                                  
CONECT   42   39   45   41                                                  
CONECT   43   39                                                            
CONECT   44   41   15                                                       
CONECT   45   42                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   38                                                            
CONECT   50   38                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0002429
HETATM    1  C1  UNL     1       4.401   2.930  -1.554  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.924   1.786  -0.635  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.094   0.995  -0.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.066   1.892   0.616  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.237   1.079   1.082  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.289  -0.148   0.827  1.00  0.00           O  
HETATM    7  N1  UNL     1       8.301   1.658   1.810  1.00  0.00           N  
HETATM    8  C6  UNL     1       9.409   0.878   2.247  1.00  0.00           C  
HETATM    9  C7  UNL     1      10.178   0.218   1.144  1.00  0.00           C  
HETATM   10  S1  UNL     1      11.542  -0.730   1.778  1.00  0.00           S  
HETATM   11  O2  UNL     1      11.036  -1.725   2.761  1.00  0.00           O  
HETATM   12  O3  UNL     1      12.519   0.175   2.499  1.00  0.00           O  
HETATM   13  O4  UNL     1      12.381  -1.457   0.524  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.863   1.091  -1.341  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.162   0.465  -2.659  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.950  -0.450  -2.915  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.073  -0.225  -1.740  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.070  -1.251  -1.406  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.010  -1.238  -2.449  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.230  -0.483  -2.048  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.868  -0.971  -0.781  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.507   0.250  -0.123  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.443  -0.208   0.976  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.586  -0.684   0.336  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.725   0.024   0.648  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.687  -0.784   1.208  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.806  -0.032   1.464  1.00  0.00           C  
HETATM   28  C20 UNL     1      -9.695  -0.773   2.384  1.00  0.00           C  
HETATM   29  O7  UNL     1      -9.375  -1.896   2.797  1.00  0.00           O  
HETATM   30  O8  UNL     1     -10.904  -0.212   2.794  1.00  0.00           O  
HETATM   31  C21 UNL     1      -9.532   0.358   0.191  1.00  0.00           C  
HETATM   32  O9  UNL     1     -10.052   1.638   0.288  1.00  0.00           O  
HETATM   33  C22 UNL     1      -8.600   0.318  -0.997  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.642  -0.936  -1.588  1.00  0.00           O  
HETATM   35  C23 UNL     1      -7.191   0.723  -0.612  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.167   2.094  -0.473  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.780  -1.321   1.728  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.263  -1.115   1.628  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.825  -1.482   0.225  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.712  -2.983   0.185  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.558  -0.781  -0.088  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.464  -0.723   1.000  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.456   0.387   0.619  1.00  0.00           C  
HETATM   44  C31 UNL     1       2.129  -0.013  -0.637  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.942  -1.268  -0.447  1.00  0.00           C  
HETATM   46  H1  UNL     1       4.946   2.548  -2.416  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.493   3.463  -1.948  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.949   3.690  -0.956  1.00  0.00           H  
HETATM   49  H4  UNL     1       3.493   2.305   0.250  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.738   0.260   0.600  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.674   0.472  -0.908  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.456   2.705   0.006  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.597   2.317   1.516  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.246   2.690   2.019  1.00  0.00           H  
HETATM   55  H10 UNL     1      10.124   1.521   2.807  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.082   0.097   2.986  1.00  0.00           H  
HETATM   57  H12 UNL     1       9.575  -0.477   0.533  1.00  0.00           H  
HETATM   58  H13 UNL     1      10.537   1.005   0.441  1.00  0.00           H  
HETATM   59  H14 UNL     1      12.773  -0.781  -0.058  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.054   1.858  -1.564  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.038  -0.169  -2.717  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.164   1.274  -3.436  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.240  -1.497  -3.013  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.446  -0.127  -3.838  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.562   0.751  -1.861  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.446  -2.279  -1.341  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.327  -2.282  -2.735  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.627  -0.790  -3.388  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.970   0.600  -2.006  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.974  -0.582  -2.865  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.597  -1.773  -0.938  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.050   0.787  -0.927  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.699   0.913   0.237  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.620   0.649   1.626  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.410   0.831   1.371  1.00  0.00           H  
HETATM   76  H31 UNL     1      -8.552   0.930   1.975  1.00  0.00           H  
HETATM   77  H32 UNL     1     -10.929   0.630   3.356  1.00  0.00           H  
HETATM   78  H33 UNL     1     -10.369  -0.344   0.024  1.00  0.00           H  
HETATM   79  H34 UNL     1     -10.320   1.883   1.192  1.00  0.00           H  
HETATM   80  H35 UNL     1      -8.950   1.051  -1.758  1.00  0.00           H  
HETATM   81  H36 UNL     1      -8.628  -1.661  -0.908  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.550   0.472  -1.484  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.919   2.556  -0.932  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.035  -2.264   1.237  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.061  -1.265   2.795  1.00  0.00           H  
HETATM   86  H41 UNL     1      -2.067  -0.077   1.901  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.808  -1.861   2.327  1.00  0.00           H  
HETATM   88  H43 UNL     1      -1.079  -3.386  -0.602  1.00  0.00           H  
HETATM   89  H44 UNL     1      -2.733  -3.446   0.039  1.00  0.00           H  
HETATM   90  H45 UNL     1      -1.409  -3.341   1.211  1.00  0.00           H  
HETATM   91  H46 UNL     1      -0.832   0.297  -0.303  1.00  0.00           H  
HETATM   92  H47 UNL     1       1.051  -1.645   1.117  1.00  0.00           H  
HETATM   93  H48 UNL     1      -0.035  -0.397   1.925  1.00  0.00           H  
HETATM   94  H49 UNL     1       0.955   1.352   0.574  1.00  0.00           H  
HETATM   95  H50 UNL     1       2.225   0.363   1.444  1.00  0.00           H  
HETATM   96  H51 UNL     1       2.401  -2.175  -0.814  1.00  0.00           H  
HETATM   97  H52 UNL     1       3.064  -1.443   0.643  1.00  0.00           H  
HETATM   98  H53 UNL     1       3.895  -1.276  -1.015  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   14   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6    6    7
CONECT    7    8   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   59
CONECT   14   15   44   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   44   65
CONECT   18   19   41   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   39   71
CONECT   22   23   72   73
CONECT   23   24   37   74
CONECT   24   25
CONECT   25   26   35   75
CONECT   26   27
CONECT   27   28   31   76
CONECT   28   29   29   30
CONECT   30   77
CONECT   31   32   33   78
CONECT   32   79
CONECT   33   34   35   80
CONECT   34   81
CONECT   35   36   82
CONECT   36   83
CONECT   37   38   84   85
CONECT   38   39   86   87
CONECT   39   40   41
CONECT   40   88   89   90
CONECT   41   42   91
CONECT   42   43   92   93
CONECT   43   44   94   95
CONECT   44   45
CONECT   45   96   97   98
END

HMDB0002429
     RDKit          3D
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
 98102  0  0  0  0  0  0  0  0999 V2000
    4.4008    2.9298   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.7859   -0.6348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0938    0.9953   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.8924    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.0790    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.1479    0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    1.6582    1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094    0.8776    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    0.2183    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -0.7301    1.7779 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.0358   -1.7250    2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.1750    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809   -1.4566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0910   -1.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621    0.4650   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.4499   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2246   -1.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0697   -1.2512   -1.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0101   -1.2384   -2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -0.4828   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.9713   -0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074    0.2496   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.2077    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -0.6841    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    0.0237    0.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6866   -0.7836    1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061   -0.0323    1.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6951   -0.7728    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3747   -1.8959    2.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -0.2118    2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5321    0.3584    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.6380    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6003    0.3179   -0.9973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6415   -0.9360   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.7228   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1675    2.0938   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.3206    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.1153    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.4815    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7118   -2.9835    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.7807   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4640   -0.7234    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.3872    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.0130   -0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423   -1.2683   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    2.5479   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.4634   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    3.6898   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.3051    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.2605    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.4717   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    2.7046    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    2.3167    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    2.6898    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    1.5213    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818    0.0970    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747   -0.4775    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374    1.0049    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731   -0.7811   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.8581   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.1688   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    1.2739   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -1.4967   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.1270   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.7514   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -2.2790   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.2817   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.7903   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.6000   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.5823   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.7730   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.7866   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.9126    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.6489    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    0.8309    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    0.9301    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9291    0.6298    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3692   -0.3442    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3200    1.8830    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9502    1.0509   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -1.6612   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.4716   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9189    2.5565   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -2.2642    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -1.2645    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.0772    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.8610    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -3.3863   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -3.4462    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -3.3411    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    0.2968   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -1.6452    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3965    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.3522    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    0.3630    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -2.1750   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.4431    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -1.2764   -1.0150 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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 14  1  0
 44 17  1  0
 41 18  1  0
 39 21  1  0
 35 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  0
 14 60  1  6
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 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate	Generator
(3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate	Generator
(3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronic acid	Generator
(3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-beta-delta-glucopyranosiduronate	HMDB
Taurolithocholic acid 3-glucuronide	HMDB

Chemical Formula

C₃₂H₅₃NO₁₁S

Average Molecular Weight

659.828

Monoisotopic Molecular Weight

659.333932233

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

99794-82-8

SMILES

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

InChI Identifier

InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1

InChI Key

YRKZDONPVFEWNN-CNEWWJQRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Steroid-glucuronide-skeleton
Steroidal glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Fatty amide
N-acyl-amine
Monosaccharide
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002429)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002429)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002429)

Source

Endogenous

Endogenous (HMDB: HMDB0002429)

Animal

Animal (HMDB: HMDB0002429)

Exogenous

Food

Food (HMDB: HMDB0002429)

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: HMDB0002429)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002429)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002429)

Lipid metabolism pathway (HMDB: HMDB0002429)

Cellular process

Cell signaling (HMDB: HMDB0002429)

Biochemical process

Lipid transport (HMDB: HMDB0002429)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002429)

Molecular messenger

Hormone (HMDB: HMDB0002429)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002429)

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	0.03 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	0.084	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.37 m³·mol⁻¹	ChemAxon
Polarizability	71.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]-	265.442	30932474
DeepCCS	[M+Na]+	238.911	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.5	32859911
AllCCS	[M+NH4]+	245.3	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	228.6	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	237.4	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	15.2603 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3241.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.0 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	629.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	545.6 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	686.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	546.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1187.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	599.4 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	1713.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	252.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.3 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	60.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	5215.1	Standard polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4950.6	Standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	5506.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5212.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5222.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5211.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5169.7	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5343.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5190.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5111.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #10	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5098.4	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #11	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5237.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #12	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5053.6	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #13	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5200.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #14	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5045.4	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #15	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5240.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5149.1	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5148.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5234.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5062.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5121.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5143.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5255.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5081.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5037.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5135.6	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #11	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5042.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #12	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5144.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #13	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4951.7	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #14	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5156.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #15	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4962.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #16	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5156.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #17	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5120.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #18	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4941.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #19	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5134.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5043.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #20	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5127.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5123.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4954.6	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5068.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5161.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #7	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4969.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5149.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4956.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5412.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5420.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5413.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5423.2	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5532.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5482.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5537.5	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #10	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5527.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #11	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5646.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #12	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5560.7	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #13	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5650.9	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #14	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5572.8	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #15	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5712.0	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5520.6	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5517.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5638.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5557.6	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5535.4	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5516.3	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5651.4	Semi standard non polar	33892256
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	5560.3	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 - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-7200759000-8ae4eedc2cd5b2b6f0f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-02c6-0400916000-f982046ac3f3f80084f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-05rr-0902700000-36595d1af24418e1c1da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-0kdi-4809700000-017e38b18f15f84f97d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-06si-4200619000-7c03cc7ab81289ecf35c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-001i-5601913000-0a59b8c64361a2d42b95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-0089-8904700000-dab2de6272d12e1df00a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-0a4i-0000009000-08821a85d5fa0122a8f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-0a4i-5500219000-2122c33229138c79ed29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-0a4i-9300242000-e036fbe265f9a62445cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-03di-0000209000-d580abd8209dffaff279	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0904-1439703000-294a9446398acf753c52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-06rw-5849410000-cf45b26ec2d1d38d85bb	2021-09-25	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

FDB023001

KNApSAcK ID

Not Available

Chemspider ID

4446900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477751

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

Not Available

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid (HMDB0002429)

MOL for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

3D MOL for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

3D SDF for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

3D-SDF for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

PDB for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

3D PDB for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

SMILES for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

INCHI for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

Structure for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

3D Structure for HMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes