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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7)transporters (8) Show 15 proteins XML

enzymes (7)transporters (8) Show 15 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:53 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002430

Secondary Accession Numbers

HMDB02430

Metabolite Identification

Common Name

(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid

Description

(3a,5b,7a)-23-carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid is a natural human metabolite of Chenodeoxycholic 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          

 45 49  0  0  1  0            999 V2000
   10.8207   -6.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8207   -6.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3788   -6.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1158   -7.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6579   -7.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6136   -5.7628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1158   -5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -6.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -7.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -6.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -8.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6579   -8.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3788   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -4.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8207   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635   -4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3586   -4.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   -4.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7844   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5053   -4.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -8.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3788   -7.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -6.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -7.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -6.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -8.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7705   -3.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896   -8.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -8.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -8.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -8.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8727   -7.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -8.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1102   -6.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4570   -7.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0008   -6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -7.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -9.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -9.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 28  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 26  1  6  0  0  0
 11  4  1  0  0  0  0
  4 27  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 29  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 25 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 12 30  1  1  0  0  0
 31 22  2  0  0  0  0
 11 32  1  6  0  0  0
 25 33  1  6  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 33 34  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 38 40  1  1  0  0  0
 39 43  1  6  0  0  0
 37 44  1  1  0  0  0
 35 45  1  6  0  0  0
M  END

HMDB0002430
     RDKit          3D
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    7.1424    1.1825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    0.6219   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7109   -0.4027    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -0.0107    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.4752    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    1.6896    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   -0.4760    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    0.3656   -0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -0.5931   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.7424   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.0920   -1.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3050   -0.3038   -1.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109    0.4661    0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7866    0.6286    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    1.0146    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0013   -0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6349   -1.3463    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0986    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1673   -1.1190    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.0050    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1668    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0910    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5038    0.1824   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240   -0.0839    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    1.0750    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    1.0017    0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4913    2.1716    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    3.0858    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8631    2.3424    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.2295    0.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7297   -0.2200    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125   -1.4267   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9705   -2.6112    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879   -1.1768   -0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2979   -0.9004   -1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -1.1850   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8325   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0567   -0.1973   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    0.0726   -2.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5606    1.4291   -2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    1.2341   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.5340   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    2.2574   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    1.5177    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5472    0.7016    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -0.9063    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378   -0.8392   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    1.3706   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -0.2031   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -1.5981   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -0.3019   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.7726   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.1495   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.3929   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.5043   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.4611    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.2506    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.9427    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.0595    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.9373    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.9701    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.2269    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.7962    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -0.5637    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6752   -1.8395   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6288    0.7374   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.4760   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.5958   -3.4128 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
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  8  9  1  0
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  8 50  1  6
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 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
M  END


  Mrv0541 02231219322D          

 45 49  0  0  1  0            999 V2000
   10.8207   -6.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8207   -6.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3788   -6.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1158   -7.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6579   -7.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6136   -5.7628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1158   -5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -6.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -7.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -6.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -8.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6579   -8.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3788   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -4.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8207   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635   -4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3586   -4.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   -4.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7844   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5053   -4.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -8.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3788   -7.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -6.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -7.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6517   -8.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7705   -3.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896   -8.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -8.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -8.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -8.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8727   -7.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -8.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1102   -6.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4570   -7.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0008   -6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -7.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -9.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -9.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 28  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 26  1  6  0  0  0
 11  4  1  0  0  0  0
  4 27  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 29  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 25 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 12 30  1  1  0  0  0
 31 22  2  0  0  0  0
 11 32  1  6  0  0  0
 25 33  1  6  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 33 34  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 38 40  1  1  0  0  0
 39 43  1  6  0  0  0
 37 44  1  1  0  0  0
 35 45  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002430

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28?,29+,30-/m1/s1

> <INCHI_KEY>
GDNGOAUIUTXUES-RWDHRDFGSA-N

> <FORMULA>
C30H48O10

> <MOLECULAR_WEIGHT>
568.6961

> <EXACT_MASS>
568.324747756

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
62.68039338462515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.2627444159999985

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.627092268186501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.436133749903167

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6066627330183268

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
141.55450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002430
     RDKit          3D
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    7.1424    1.1825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    0.6219   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7109   -0.4027    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -0.0107    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.4752    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    1.6896    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   -0.4760    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    0.3656   -0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -0.5931   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.7424   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.0920   -1.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3050   -0.3038   -1.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109    0.4661    0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7866    0.6286    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    1.0146    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0013   -0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6349   -1.3463    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0986    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1673   -1.1190    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.0050    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1668    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0910    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4390    1.0750    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    1.0017    0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4913    2.1716    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    3.0858    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9705   -2.6112    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879   -1.1768   -0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2979   -0.9004   -1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -1.1850   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8325   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0567   -0.1973   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    0.0726   -2.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4292   -0.2031   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -1.5981   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -0.3019   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2381   -1.3929   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.5043   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.4611    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.2506    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.9427    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.0595    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.9373    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.9701    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.2269    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.7962    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -0.5637    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.7369    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    1.9975    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    0.8935    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.8532   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    1.7130    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6884   -0.4760   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.5958   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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 38 86  1  0
 39 87  1  6
 40 88  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      20.199 -11.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.199 -12.761   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.507 -12.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.883 -13.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.161 -13.508   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.679 -10.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.883 -10.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.507 -11.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.679 -13.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.561 -11.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.883 -15.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.161 -15.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.507 -15.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.679  -9.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.199  -9.636   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.161 -11.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846 -12.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.385  -9.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.069  -8.350   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846 -15.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.258  -8.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.731  -8.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.077  -9.038   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.470 -13.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.470 -15.078   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      17.507 -14.316   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      18.883 -11.953   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      20.199 -14.316   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      21.679 -12.312   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      16.150 -16.618   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      25.705  -6.483   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.141 -15.813   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.590 -15.757   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.167 -15.171   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.947 -16.110   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.962 -13.645   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.524 -15.524   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.539 -13.059   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.320 -13.998   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.335 -11.533   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.911 -10.947   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.554 -10.593   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.726 -13.171   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.082 -16.806   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.080 -17.855   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   15                                             
CONECT    2    1    4    9   28                                             
CONECT    3    8    5    4   26                                             
CONECT    4    2    3   11   27                                             
CONECT    5    3   12   16   17                                             
CONECT    6    1   10   14   29                                             
CONECT    7    1    8                                                       
CONECT    8    3    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9                                                       
CONECT   11    4   13   32                                                  
CONECT   12    5   20   13   30                                             
CONECT   13   11   12                                                       
CONECT   14    6   19   21                                                  
CONECT   15    1                                                            
CONECT   16    5                                                            
CONECT   17    5   24                                                       
CONECT   18   19   22                                                       
CONECT   19   14   18                                                       
CONECT   20   12   25                                                       
CONECT   21   14                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   20   24   33                                                  
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30   12                                                            
CONECT   31   22                                                            
CONECT   32   11                                                            
CONECT   33   25   34                                                       
CONECT   34   35   36   33                                                  
CONECT   35   34   37   45                                                  
CONECT   36   34   38                                                       
CONECT   37   35   39   44                                                  
CONECT   38   36   39   40                                                  
CONECT   39   37   38   43                                                  
CONECT   40   41   42   38                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   37                                                            
CONECT   45   35                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0002430
HETATM    1  C1  UNL     1       7.142   1.183  -1.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.122   0.622  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.711  -0.403   0.684  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.864  -0.011   1.559  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.064   0.475   0.867  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.302   1.690   0.775  1.00  0.00           O  
HETATM    7  O2  UNL     1       9.936  -0.476   0.312  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.894   0.366  -0.895  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.876  -0.593  -2.032  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.382  -0.742  -2.383  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.676   0.092  -1.355  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.305  -0.304  -1.013  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.811   0.466   0.152  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.787   0.629   1.274  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.168   1.015   0.812  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.637   0.001  -0.166  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.635  -1.346   0.459  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.492  -0.099   0.649  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.167  -1.119   1.750  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.293   1.005   1.274  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.678   1.167   0.767  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.418  -0.091   0.485  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.504   0.182  -0.354  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.724  -0.084   0.264  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.439   1.075   0.361  1.00  0.00           O  
HETATM   26  C22 UNL     1      -7.760   1.002   0.004  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.491   2.172   0.536  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.929   3.086   1.220  1.00  0.00           O  
HETATM   29  O6  UNL     1      -9.863   2.342   0.315  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.352  -0.230   0.696  1.00  0.00           C  
HETATM   31  O7  UNL     1      -9.730  -0.220   0.661  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.813  -1.427  -0.096  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.970  -2.611   0.585  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.388  -1.177  -0.532  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.298  -0.900  -1.883  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.616  -1.185  -0.121  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.185  -0.833  -0.438  1.00  0.00           C  
HETATM   38  C29 UNL     1      -1.057  -0.197  -1.806  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.374   0.073  -2.183  1.00  0.00           C  
HETATM   40  O10 UNL     1       0.561   1.429  -2.456  1.00  0.00           O  
HETATM   41  H1  UNL     1       6.651   1.234  -2.193  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.000   0.534  -1.317  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.372   2.257  -0.969  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.910   1.518   0.512  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.027  -1.340   0.179  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.926  -0.767   1.425  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.547   0.702   2.366  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.225  -0.906   2.164  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.838  -0.839  -0.606  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.620   1.371  -1.389  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.429  -0.203  -2.894  1.00  0.00           H  
HETATM   52  H12 UNL     1       5.232  -1.598  -1.815  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.236  -0.302  -3.384  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.040  -1.773  -2.300  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.711   1.150  -1.690  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.238  -1.393  -0.964  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.572   1.504  -0.214  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.427   1.461   1.923  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.885  -0.251   1.933  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.827   0.943   1.717  1.00  0.00           H  
HETATM   61  H21 UNL     1       3.234   2.059   0.477  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.710  -1.937   0.264  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.454  -1.970   0.058  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.636  -1.227   1.562  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.639  -1.796   1.461  1.00  0.00           H  
HETATM   66  H26 UNL     1       0.013  -0.564   2.695  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.075  -1.737   1.942  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.774   1.997   1.131  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.335   0.894   2.394  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.757   1.853  -0.117  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.262   1.713   1.568  1.00  0.00           H  
HETATM   72  H32 UNL     1      -3.869  -0.457   1.454  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.546  -0.462   1.309  1.00  0.00           H  
HETATM   74  H34 UNL     1      -7.920   0.946  -1.100  1.00  0.00           H  
HETATM   75  H35 UNL     1     -10.204   2.922  -0.437  1.00  0.00           H  
HETATM   76  H36 UNL     1      -7.928  -0.298   1.711  1.00  0.00           H  
HETATM   77  H37 UNL     1     -10.056  -0.421   1.580  1.00  0.00           H  
HETATM   78  H38 UNL     1      -8.428  -1.475  -1.021  1.00  0.00           H  
HETATM   79  H39 UNL     1      -8.781  -2.563   1.170  1.00  0.00           H  
HETATM   80  H40 UNL     1      -5.819  -2.112  -0.329  1.00  0.00           H  
HETATM   81  H41 UNL     1      -5.683  -0.134  -2.027  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.070  -1.546  -1.087  1.00  0.00           H  
HETATM   83  H43 UNL     1      -2.621  -2.086   0.543  1.00  0.00           H  
HETATM   84  H44 UNL     1      -0.675  -1.840  -0.542  1.00  0.00           H  
HETATM   85  H45 UNL     1      -1.465  -0.941  -2.523  1.00  0.00           H  
HETATM   86  H46 UNL     1      -1.629   0.737  -1.910  1.00  0.00           H  
HETATM   87  H47 UNL     1       0.688  -0.476  -3.095  1.00  0.00           H  
HETATM   88  H48 UNL     1       0.726   1.596  -3.413  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    8   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7   49
CONECT    8    9   16   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   16   55
CONECT   12   13   39   56
CONECT   13   14   18   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17
CONECT   17   62   63   64
CONECT   18   19   20   37
CONECT   19   65   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   36   72
CONECT   23   24
CONECT   24   25   34   73
CONECT   25   26
CONECT   26   27   30   74
CONECT   27   28   28   29
CONECT   29   75
CONECT   30   31   32   76
CONECT   31   77
CONECT   32   33   34   78
CONECT   33   79
CONECT   34   35   80
CONECT   35   81
CONECT   36   37   82   83
CONECT   37   38   84
CONECT   38   39   85   86
CONECT   39   40   87
CONECT   40   88
END

HMDB0002430
     RDKit          3D
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    7.1424    1.1825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    0.6219   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7109   -0.4027    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -0.0107    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.4752    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    1.6896    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   -0.4760    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    0.3656   -0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -0.5931   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.7424   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.0920   -1.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3050   -0.3038   -1.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109    0.4661    0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7866    0.6286    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    1.0146    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0013   -0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6349   -1.3463    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0986    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1673   -1.1190    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.0050    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1668    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0910    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5038    0.1824   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240   -0.0839    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    1.0750    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    1.0017    0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4913    2.1716    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    3.0858    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8631    2.3424    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.2295    0.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7297   -0.2200    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125   -1.4267   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9705   -2.6112    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879   -1.1768   -0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2979   -0.9004   -1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -1.1850   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8325   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0567   -0.1973   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    0.0726   -2.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5606    1.4291   -2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    1.2341   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.5340   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    2.2574   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    1.5177    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -1.3400    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2316   -1.5981   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -0.3019   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.7726   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.1495   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.3929   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.5043   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.4611    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.2506    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.9427    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.0595    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.9373    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.9701    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.2269    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.7962    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -0.5637    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.7369    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    1.9975    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    0.8935    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.8532   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    1.7130    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -0.4573    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.4619    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.9464   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2039    2.9216   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -0.2981    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0559   -0.4209    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4279   -1.4753   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7811   -2.5633    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -2.1121   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.1336   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -1.5461   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -2.0862    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.8395   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.9410   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.7374   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.4760   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.5958   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-glucopyranosiduronate	Generator
Chenodeoxycholic acid 3-glucuronide	HMDB
Chenodeoxycholic acid-3-b-D-glucuronide	HMDB
Chenodeoxycholic acid-3-beta-delta-glucuronide	HMDB

Chemical Formula

C₃₀H₄₈O₁₀

Average Molecular Weight

568.6961

Monoisotopic Molecular Weight

568.324747756

IUPAC Name

(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

58814-71-4

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O

InChI Identifier

InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28?,29+,30-/m1/s1

InChI Key

GDNGOAUIUTXUES-RWDHRDFGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0002430)
Cell membrane (HMDB: HMDB0002430)

Biofluid or Excreta

Excreta

Urine (PMID: 32966057)

Non-excretory biofluid

Blood (PMID: 32966057)

Tissue substructure

Hepatic tissue (HMDB: HMDB0002430)

Cellular substructure

Extracellular (HMDB: HMDB0002430)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002430)

Source

Endogenous

Endogenous (HMDB: HMDB0002430)

Animal

Animal (HMDB: HMDB0002430)

Exogenous

Food

Food (HMDB: HMDB0002430)

Animal origin

Lagomorph

Poultry

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

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Bovine

Venison

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

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002430)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002430)

Cellular process

Cell signaling (HMDB: HMDB0002430)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002430)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002430)

Molecular messenger

Signaling molecule (HMDB: HMDB0002430)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002430)

Emulsifier (HMDB: HMDB0002430)

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	0.14 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.26	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.55 m³·mol⁻¹	ChemAxon
Polarizability	62.68 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]-	249.102	30932474
DeepCCS	[M+Na]+	223.07	30932474
AllCCS	[M+H]+	233.2	32859911
AllCCS	[M+H-H2O]+	232.2	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	219.6	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4133.6	Standard polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4441.9	Standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4635.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4405.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4451.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4440.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4459.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4410.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4401.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4303.2	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4340.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4348.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4405.8	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #13	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4345.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4361.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #15	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4330.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4314.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4347.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4327.6	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4341.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4347.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4371.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4384.8	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4404.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4248.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4311.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #11	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4301.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #12	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4289.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #13	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4306.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O	4310.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4336.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #16	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4355.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #17	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4277.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #18	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4309.6	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4339.6	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4260.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #20	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4292.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4251.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4253.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4285.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4266.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4274.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4310.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4221.6	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4281.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #11	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O	4232.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #12	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4258.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #13	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4257.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4289.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #15	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4259.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4197.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4212.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4220.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4230.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4235.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4237.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4254.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,4TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4264.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4619.0	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4665.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4658.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4672.4	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4662.8	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4667.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4751.1	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #10	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4810.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O	4812.2	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4834.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #13	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4826.9	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4827.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #15	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4815.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4758.2	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4768.8	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4758.2	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4776.3	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4814.7	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O	4831.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[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]2O)C[C@H]1C[C@H]3O	4815.5	Semi standard non polar	33892256
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4830.1	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,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-5435490000-ea2448ceaf4bb38dcc03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0059-2637439000-07503a65be07e3a6e4af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS ("(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-0ugi-0007090000-254730663e45c40bc8bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-004i-0009010000-252cefe3d9408c7a2659	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-01rt-0109000000-02d4a762628492f8776f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-00xr-1104090000-a8b51e62c16844943d45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-05fu-1109040000-316f20197091fcc5b636	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-052f-5109000000-a51c62af5341d33e4e8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-014i-0000090000-13858058d0b4374903da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-014j-2101190000-33fdddb30dbe23cc88ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-06di-9102750000-b6dec0c21587c3213aac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-014i-0000090000-d003380ad0e3745b7c37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0zi0-1039020000-f134855a9f2d87c282cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-00kf-5392400000-1a94d8b81b799eb51faa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB023002

KNApSAcK ID

Not Available

Chemspider ID

13628354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6678

PubChem Compound

21252299

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

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

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

Enzyme Details

7. Gastrotropin

General function:: Involved in binding
Specific function:: Ileal protein which stimulates gastric acid and pepsinogen secretion. Seems to be able to bind to bile salts and bilirubins. Isoform 2 is essential for the survival of colon cancer cells to bile acid-induced apoptosis
Gene Name:: FABP6
Uniprot ID:: P51161
Molecular weight:: 14371.2

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 1B3

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:: SLCO1B3
Uniprot ID:: Q9NPD5
Molecular weight:: 77402.2

Enzyme Details

2. Solute carrier organic anion transporter family member 1B1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:: SLCO1B1
Uniprot ID:: Q9Y6L6
Molecular weight:: 76448.0

References

Michalski C, Cui Y, Nies AT, Nuessler AK, Neuhaus P, Zanger UM, Klein K, Eichelbaum M, Keppler D, Konig J: A naturally occurring mutation in the SLC21A6 gene causing impaired membrane localization of the hepatocyte uptake transporter. J Biol Chem. 2002 Nov 8;277(45):43058-63. Epub 2002 Aug 23. [PubMed:12196548 ]

Enzyme Details

3. Canalicular multispecific organic anion transporter 2

General function:: Involved in ATP binding
Specific function:: May act as an inducible transporter in the biliary and intestinal excretion of organic anions. Acts as an alternative route for the export of bile acids and glucuronides from cholestatic hepatocytes
Gene Name:: ABCC3
Uniprot ID:: O15438
Molecular weight:: 169341.1

Enzyme Details

4. Bile salt export pump

General function:: Involved in ATP binding
Specific function:: Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:: ABCB11
Uniprot ID:: O95342
Molecular weight:: 146405.8

Enzyme Details

5. Ileal sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: Plays a critical role in the sodium-dependent reabsorption of bile acids from the lumen of the small intestine. Plays a key role in cholesterol metabolism
Gene Name:: SLC10A2
Uniprot ID:: Q12908
Molecular weight:: 37697.4

References

Kramer W, Girbig F, Glombik H, Corsiero D, Stengelin S, Weyland C: Identification of a ligand-binding site in the Na+/bile acid cotransporting protein from rabbit ileum. J Biol Chem. 2001 Sep 21;276(38):36020-7. Epub 2001 Jul 10. [PubMed:11447228 ]

Enzyme Details

6. Sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: The hepatic sodium/bile acid uptake system exhibits broad substrate specificity and transports various non-bile acid organic compounds as well. It is strictly dependent on the extracellular presence of sodium.
Gene Name:: SLC10A1
Uniprot ID:: Q14973
Molecular weight:: 38118.64

Enzyme Details

7. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

Enzyme Details

8. Solute carrier organic anion transporter family member 4A1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as the thyroid hormones T3 (triiodo-L-thyronine), T4 (thyroxine) and rT3, and of estrone-3-sulfate and taurocholate
Gene Name:: SLCO4A1
Uniprot ID:: Q96BD0
Molecular weight:: 77192.5

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Showing metabocard for (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid (HMDB0002430)

MOL for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

3D MOL for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

3D SDF for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

3D-SDF for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

PDB for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

3D PDB for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

SMILES for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

INCHI for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

Structure for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

3D Structure for HMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References