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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (21) Show 21 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 16:34:42 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010318

Secondary Accession Numbers

HMDB10318

Metabolite Identification

Common Name

Pregnanediol 3-O-glucuronide

Description

Pregnanediol 3-O-glucuronide is a natural human metabolite of pregnanediol generated in the liver by UDP glucuronyltransferase. 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. Pregnanediol 3-O-glucuronide has been identified in the human placenta (PMID: 32033212 ).

Structure

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


  Mrv1652311181917142D          

 41 45  0  0  0  0            999 V2000
10000.696110000.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834910001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8349 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5576 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.128710000.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.414310001.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.843210001.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1287 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9999.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8432 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6961 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.121210000.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1281 9999.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4136 9999.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4136 9998.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1281 9998.3155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8426 9998.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8426 9999.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9842 9999.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9999.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9842 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6954 9999.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6954 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4099 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1244 9998.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.122510001.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.408010000.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4080 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1225 9999.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.837010000.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8370 9999.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6216 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106510000.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.621610001.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.621610001.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.335210002.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.905910002.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210001.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
  4 19  1  0  0  0  0
 19 11  1  6  0  0  0
 15  5  1  1  0  0  0
 16 10  1  6  0  0  0
 17  9  1  1  0  0  0
 18  8  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23  4  1  6  0  0  0
 24 26  1  0  0  0  0
 26 12  1  1  0  0  0
 21 25  1  0  0  0  0
 25  1  1  1  0  0  0
 31 25  1  0  0  0  0
 31 14  1  6  0  0  0
 28 32  1  0  0  0  0
 32 13  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 37 33  1  0  0  0  0
 37 36  1  0  0  0  0
 32 34  1  0  0  0  0
 34  3  1  6  0  0  0
 29 33  1  0  0  0  0
 33  2  1  1  0  0  0
M  END

HMDB0010318
     RDKit          3D
Pregnanediol 3-O-glucuronide
 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.7182    0.1870    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.3949   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7272   -1.7590   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.2013   -0.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6689    1.6434   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    2.1773   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.9426   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2020    1.0298   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2089    1.7117   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.9205   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.7633    0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8253    0.6054    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.2657    0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    0.3386   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -0.3990   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6128    0.3175    0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.2805    0.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4889    0.5145    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    0.1649    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    1.6708    2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -0.2208   -0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9296   -0.7670   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -1.0801   -1.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6504   -1.1111   -2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.7702   -1.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9806   -1.9428   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.6123   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.2013   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.5314    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1176   -1.4851    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.4293    0.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018   -1.0520    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.1402    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2191    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8475    1.0687    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.2824    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    1.2782    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7888   -0.1550    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -0.3832   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -1.9478    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.3692   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.7155   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.2540   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    2.9723   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    2.5903   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.3043   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    1.4564    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    2.6966   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1595   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.8570    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.2078   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    1.0143    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.6382    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.2905    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.2609    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.3640    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069   -1.3512    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    2.5193    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.8314   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -1.4030    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -2.1379   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -1.9656   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.0819   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -2.7412   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.2247   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.4058   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.1838   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.2994   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -1.1280    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.5210    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.4524    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -0.9309   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -2.0892    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.3722    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.7730   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.5835    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.9151    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    0.4951    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    1.5643    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34  4  1  0
 34  7  1  0
 31  8  1  0
 29 11  1  0
 25 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  1
 15 56  1  1
 17 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
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 25 63  1  6
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END


  Mrv1652311181917142D          

 41 45  0  0  0  0            999 V2000
10000.696110000.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834910001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8349 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5576 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.128710000.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.414310001.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.843210001.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1287 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9999.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8432 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6961 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.121210000.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1281 9999.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4136 9999.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4136 9998.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1281 9998.3155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8426 9998.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8426 9999.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9842 9999.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9999.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9842 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6954 9999.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6954 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4099 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1244 9998.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.122510001.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.408010000.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4080 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1225 9999.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.837010000.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8370 9999.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6216 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106510000.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.621610001.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.621610001.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.335210002.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.905910002.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210001.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
  4 19  1  0  0  0  0
 19 11  1  6  0  0  0
 15  5  1  1  0  0  0
 16 10  1  6  0  0  0
 17  9  1  1  0  0  0
 18  8  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23  4  1  6  0  0  0
 24 26  1  0  0  0  0
 26 12  1  1  0  0  0
 21 25  1  0  0  0  0
 25  1  1  1  0  0  0
 31 25  1  0  0  0  0
 31 14  1  6  0  0  0
 28 32  1  0  0  0  0
 32 13  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 37 33  1  0  0  0  0
 37 36  1  0  0  0  0
 32 34  1  0  0  0  0
 34  3  1  6  0  0  0
 29 33  1  0  0  0  0
 33  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010318

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1

> <INCHI_KEY>
ZFFFJLDTCLJDHL-JQYCEVDMSA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.6335

> <EXACT_MASS>
496.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.33935721846607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.328876024666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672574569254513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0473394255542114

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
126.21549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010318
     RDKit          3D
Pregnanediol 3-O-glucuronide
 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.7182    0.1870    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.3949   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7272   -1.7590   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.2013   -0.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6689    1.6434   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    2.1773   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.9426   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2020    1.0298   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2089    1.7117   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.9205   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.7633    0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8253    0.6054    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.2657    0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    0.3386   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -0.3990   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6128    0.3175    0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.2805    0.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4889    0.5145    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    0.1649    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    1.6708    2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -0.2208   -0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9296   -0.7670   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -1.0801   -1.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6504   -1.1111   -2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.7702   -1.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9806   -1.9428   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.6123   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.2013   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.5314    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1176   -1.4851    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.4293    0.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018   -1.0520    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.1402    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2191    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8475    1.0687    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.2824    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    1.2782    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7888   -0.1550    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -0.3832   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -1.9478    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.3692   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.7155   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.2540   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    2.9723   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    2.5903   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.3043   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    1.4564    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    2.6966   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1595   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.8570    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.2078   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    1.0143    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.6382    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.2905    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.2609    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.3640    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069   -1.3512    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    2.5193    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.8314   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -1.4030    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -2.1379   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -1.9656   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.0819   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -2.7412   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.2247   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.4058   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.1838   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.2994   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -1.1280    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.5210    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.4524    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -0.9309   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -2.0892    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.3722    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.7730   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.5835    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.9151    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    0.4951    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    1.5643    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34  4  1  0
 34  7  1  0
 31  8  1  0
 29 11  1  0
 25 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  1
 15 56  1  1
 17 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
 24 62  1  0
 25 63  1  6
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 18-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-19         0                                  
HETATM    1  C   UNK     0    8667.9668667.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8671.9588669.713   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8671.9588665.079   0.000  0.00  0.00           H+0
HETATM    4  O   UNK     0    8663.9748663.524   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8661.3078668.145   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8659.9738668.912   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8662.6418668.912   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8661.3078661.984   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8658.6368663.524   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8658.6368666.604   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0    8662.6418662.752   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0    8667.9668662.752   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0    8670.6268667.383   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0    8669.2988665.079   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0    8661.3068666.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8659.9728665.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.9728664.292   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.3068663.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.6408664.292   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8662.6408665.832   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8666.6378666.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.3038665.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8665.3038664.297   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.6378663.527   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.9658665.837   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.9658664.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8669.2988663.527   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.6328664.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8670.6298668.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8669.2958668.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8669.2958666.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8670.6298665.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8671.9628668.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8671.9628666.623   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8673.4278666.147   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8674.3328667.393   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8673.4278668.639   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8673.4278670.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8674.7598670.945   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    8672.0918670.945   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0    8674.7598669.405   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   19   23                                                       
CONECT    5    6    7   15                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8   18                                                            
CONECT    9   17                                                            
CONECT   10   16                                                            
CONECT   11   19                                                            
CONECT   12   26                                                            
CONECT   13   32                                                            
CONECT   14   31                                                            
CONECT   15   16   20    5                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18    9                                                  
CONECT   18   17   19    8                                                  
CONECT   19   18   20    4   11                                             
CONECT   20   15   19                                                       
CONECT   21   22   25                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24    4                                                  
CONECT   24   23   26                                                       
CONECT   25   26   21    1   31                                             
CONECT   26   25   27   24   12                                             
CONECT   27   26   28                                                       
CONECT   28   27   32                                                       
CONECT   29   30   33                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   25   14                                             
CONECT   32   31   28   13   34                                             
CONECT   33   34   37   29    2                                             
CONECT   34   33   35   32    3                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   38   41   33   36                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0010318
HETATM    1  C1  UNL     1      -7.718   0.187   0.618  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.919  -0.395  -0.476  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.727  -1.759  -0.215  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.646   0.201  -0.824  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.669   1.643  -1.269  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.245   2.177  -1.027  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.526   0.943  -0.660  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.202   1.030  -0.060  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.209   1.712  -0.957  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.046   1.921  -0.134  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.358   0.763   0.763  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.825   0.605   0.996  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.533  -0.266   0.021  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.689   0.339  -0.449  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.832  -0.399  -0.254  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.613   0.318   0.640  1.00  0.00           O  
HETATM   17  C14 UNL     1       6.800  -0.280   0.957  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.489   0.514   1.990  1.00  0.00           C  
HETATM   19  O4  UNL     1       8.622   0.165   2.458  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.930   1.671   2.492  1.00  0.00           O  
HETATM   21  C16 UNL     1       7.676  -0.221  -0.302  1.00  0.00           C  
HETATM   22  O6  UNL     1       8.930  -0.767  -0.043  1.00  0.00           O  
HETATM   23  C17 UNL     1       6.998  -1.080  -1.319  1.00  0.00           C  
HETATM   24  O7  UNL     1       7.650  -1.111  -2.544  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.545  -0.770  -1.518  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.981  -1.943  -2.076  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.711  -0.612  -1.203  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.406  -1.201  -0.812  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.268  -0.531   0.350  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.118  -1.485   1.546  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.725  -0.429   0.062  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.602  -1.052   1.115  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.023  -1.140   0.551  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.562   0.219   0.204  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.848   1.069   1.395  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.437  -0.282   1.605  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.772   1.278   0.665  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.789  -0.155   0.475  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.565  -0.383  -1.404  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.931  -1.948   0.734  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.225  -0.369  -1.707  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.909   1.716  -2.351  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.419   2.254  -0.741  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.241   2.972  -0.276  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.838   2.590  -1.978  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.452   0.304  -1.590  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.110   1.456   0.933  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.643   2.697  -1.238  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.009   1.159  -1.893  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.151   2.857   0.470  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.917   2.208  -0.784  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.097   1.014   1.769  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.280   1.638   0.942  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.019   0.290   2.063  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.820  -1.261   0.470  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.558  -1.364   0.264  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.707  -1.351   1.231  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.775   2.519   1.971  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.758   0.831  -0.638  1.00  0.00           H  
HETATM   60  H25 UNL     1       8.910  -1.403   0.716  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.043  -2.138  -0.925  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.397  -1.966  -2.985  1.00  0.00           H  
HETATM   63  H28 UNL     1       5.470   0.082  -2.225  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.440  -2.741  -1.716  1.00  0.00           H  
HETATM   65  H30 UNL     1       1.638   0.225  -1.923  1.00  0.00           H  
HETATM   66  H31 UNL     1       2.305  -1.406  -1.745  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.256  -1.184  -1.728  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.566  -2.299  -0.625  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.747  -1.128   2.388  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.317  -2.521   1.246  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.934  -1.452   1.940  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.995  -0.931  -0.907  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.306  -2.089   1.367  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.599  -0.372   1.992  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.012  -1.773  -0.351  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.643  -1.584   1.356  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.503   1.915   1.097  1.00  0.00           H  
HETATM   78  H43 UNL     1      -5.268   0.495   2.265  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.933   1.564   1.827  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40
CONECT    4    5   34   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   34   46
CONECT    8    9   31   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   29   52
CONECT   12   13   53   54
CONECT   13   14   27   55
CONECT   14   15
CONECT   15   16   25   56
CONECT   16   17
CONECT   17   18   21   57
CONECT   18   19   19   20
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   63
CONECT   26   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30   31
CONECT   30   69   70   71
CONECT   31   32   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35
CONECT   35   77   78   79
END

HMDB0010318
     RDKit          3D
Pregnanediol 3-O-glucuronide
 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.7182    0.1870    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.3949   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7272   -1.7590   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.2013   -0.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6689    1.6434   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    2.1773   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.9426   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2020    1.0298   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2089    1.7117   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.9205   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.7633    0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8253    0.6054    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.2657    0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    0.3386   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -0.3990   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6128    0.3175    0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.2805    0.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4889    0.5145    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    0.1649    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    1.6708    2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -0.2208   -0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9296   -0.7670   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -1.0801   -1.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6504   -1.1111   -2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.7702   -1.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9806   -1.9428   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.6123   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.2013   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.5314    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1176   -1.4851    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.4293    0.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018   -1.0520    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.1402    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.2191    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8475    1.0687    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.2824    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    1.2782    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7888   -0.1550    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -0.3832   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -1.9478    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.3692   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.7155   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.2540   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    2.9723   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    2.5903   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.3043   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    1.4564    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    2.6966   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1595   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.8570    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.2078   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    1.0143    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.6382    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.2905    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.2609    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.3640    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069   -1.3512    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    2.5193    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.8314   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -1.4030    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -2.1379   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -1.9656   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.0819   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -2.7412   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.2247   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.4058   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.1838   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.2994   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -1.1280    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.5210    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.4524    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -0.9309   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -2.0892    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.3722    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.7730   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.5835    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    1.9151    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    0.4951    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    1.5643    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34  4  1  0
 34  7  1  0
 31  8  1  0
 29 11  1  0
 25 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  1
 15 56  1  1
 17 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
 24 62  1  0
 25 63  1  6
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5 beta-Pregnane-3 alpha, 20 alpha-diol-3 alpha-glucuronide	HMDB
Pregnanediol-3 alpha-glucuronide, (3alpha,5alpha,20S)-isomer	HMDB
20 alpha-Hydroxy-5 beta-pregnan-3 alpha-yl-beta-D-glucopyranosiduronic acid	HMDB
Pregnanediol-3 alpha-glucuronide	HMDB
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylate	HMDB
Pregnanediol-3-glucuronide	HMDB
(3alpha,5beta,20S)-20-Hydroxypregnan-3-yl beta-D-glucopyranosiduronic acid	HMDB
(3Α,5β,20S)-20-hydroxypregnan-3-yl β-D-glucopyranosiduronic acid	HMDB
5beta-Pregnane-3alpha,20alpha-diol glucuronide	HMDB
5Β-pregnane-3α,20α-diol glucuronide	HMDB
Pregnanediol 3-glucuronide	HMDB
Pregnanediol 3alpha-monoglucuronide	HMDB
Pregnanediol 3α-monoglucuronide	HMDB
Pregnanediol-3alpha-glucuronide	HMDB
Pregnanediol-3alpha-glucuronoside	HMDB
Pregnanediol-3α-glucuronide	HMDB
Pregnanediol-3α-glucuronoside	HMDB
Pregnanediol 3-O-glucuronide	HMDB

Chemical Formula

C₂₇H₄₄O₈

Average Molecular Weight

496.6335

Monoisotopic Molecular Weight

496.303618384

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

1852-49-9

SMILES

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

InChI Identifier

InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1

InChI Key

ZFFFJLDTCLJDHL-JQYCEVDMSA-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
20-hydroxysteroid
Pregnane-skeleton
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0010318)
Cell membrane (HMDB: HMDB0010318)

Biofluid or Excreta

Excreta

Urine (PMID: 9851755)

Non-excretory biofluid

Blood (HMDB: HMDB0010318)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010318)

Organ

Cellular substructure

Extracellular (HMDB: HMDB0010318)
Membrane (HMDB: HMDB0010318)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010318)

Source

Endogenous

Endogenous (HMDB: HMDB0010318)

Animal

Animal (HMDB: HMDB0010318)

Exogenous

Food

Food (HMDB: HMDB0010318)

Animal origin

Poultry

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010318)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010318)

Cellular process

Cell signaling (HMDB: HMDB0010318)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010318)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010318)

Molecular messenger

Signaling molecule (HMDB: HMDB0010318)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010318)

Emulsifier (HMDB: HMDB0010318)

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	0.1 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.33	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.22 m³·mol⁻¹	ChemAxon
Polarizability	54.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.206	30932474
DeepCCS	[M+Na]+	208.255	30932474
AllCCS	[M+H]+	221.6	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.2	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pregnanediol 3-O-glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)O	3435.5	Standard polar	33892256
Pregnanediol 3-O-glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)O	4001.2	Standard non polar	33892256
Pregnanediol 3-O-glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)O	4154.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pregnanediol 3-O-glucuronide,1TMS,isomer #1	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3978.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3992.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TMS,isomer #3	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3981.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3932.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3983.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3959.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #10	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3920.2	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3912.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #3	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3952.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3954.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3974.9	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #6	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3923.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #7	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3953.2	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #8	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3959.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TMS,isomer #9	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3912.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3923.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #10	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3921.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3974.6	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3967.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3911.5	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #5	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3911.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #6	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3924.6	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #7	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3934.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #8	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3972.3	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TMS,isomer #9	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3925.5	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3930.3	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3917.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3950.2	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,4TMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3866.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,4TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	3948.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3881.4	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TBDMS,isomer #1	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4204.9	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TBDMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4228.8	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TBDMS,isomer #3	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4213.1	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TBDMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4198.9	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,1TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4210.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4389.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #10	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4374.6	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4377.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #3	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4385.2	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4393.2	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4411.7	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #6	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4388.9	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #7	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4395.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #8	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4405.3	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,2TBDMS,isomer #9	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4386.5	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4570.1	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #10	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4586.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4587.5	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4594.1	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #4	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4555.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #5	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4566.1	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #6	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4564.3	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #7	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4582.1	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #8	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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@]12C	4598.0	Semi standard non polar	33892256
Pregnanediol 3-O-glucuronide,3TBDMS,isomer #9	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4568.4	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 - Pregnanediol 3-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4122900000-3e5f97505fa59189dd8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnanediol 3-O-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-004i-5415119000-90a0b62f2a718e2d1765	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnanediol 3-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pregnanediol 3-O-glucuronide 10V, Positive-QTOF	splash10-0umj-0129800000-0d59ade653b8fb96b9bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 20V, Positive-QTOF	splash10-0uk9-0229100000-4ecc43e457fb8862adc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 40V, Positive-QTOF	splash10-0w90-0494000000-72359c56cb5b7db47036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 10V, Negative-QTOF	splash10-0fr2-1106900000-08ac183a8e920e9b73ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 20V, Negative-QTOF	splash10-0uxr-1219300000-b1547008deb27628e804	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 40V, Negative-QTOF	splash10-0gb9-4139000000-d9eee9323f0ccb5bc10f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 10V, Negative-QTOF	splash10-0002-0000900000-3d0e31ca68d2b17484ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 20V, Negative-QTOF	splash10-054k-4103900000-b6501e5783bcc68f91e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 40V, Negative-QTOF	splash10-052f-9006600000-90be1679288bfe26dfdb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 10V, Positive-QTOF	splash10-004j-0000900000-b1d27679a5224a866ee6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 20V, Positive-QTOF	splash10-0f9i-0395400000-257423d4e5e3d5c223a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnanediol 3-O-glucuronide 40V, Positive-QTOF	splash10-06xt-1904000000-f4175cf3754ea7f7529f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver
Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	1.5 +/- 0.11 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	9851755	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

FDB027470

KNApSAcK ID

Not Available

Chemspider ID

110346

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123796

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

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 has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. 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

3. 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

4. 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

5. UDP-glucuronosyltransferase 2B15

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 displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. 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

8. 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

9. UDP-glucuronosyltransferase 1-8

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.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Enzyme Details

10. UDP-glucuronosyltransferase 1-3

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.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters

Showing metabocard for Pregnanediol 3-O-glucuronide (HMDB0010318)

MOL for HMDB0010318 (Pregnanediol 3-O-glucuronide)

3D MOL for HMDB0010318 (Pregnanediol 3-O-glucuronide)

3D SDF for HMDB0010318 (Pregnanediol 3-O-glucuronide)

3D-SDF for HMDB0010318 (Pregnanediol 3-O-glucuronide)

PDB for HMDB0010318 (Pregnanediol 3-O-glucuronide)

3D PDB for HMDB0010318 (Pregnanediol 3-O-glucuronide)

SMILES for HMDB0010318 (Pregnanediol 3-O-glucuronide)

INCHI for HMDB0010318 (Pregnanediol 3-O-glucuronide)

Structure for HMDB0010318 (Pregnanediol 3-O-glucuronide)

3D Structure for HMDB0010318 (Pregnanediol 3-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes