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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:34:48 UTC

Update Date

2021-09-14 15:19:35 UTC

HMDB ID

HMDB0010360

Secondary Accession Numbers

HMDB10360

Metabolite Identification

Common Name

25-Hydroxyvitamin D2 25-(beta-glucuronide)

Description

25-Hydroxyvitamin D2 25-(beta-glucuronide) is a natural human metabolite of 25-hydroxyvitamine D2 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 02241200522D          

 44 47  0  0  1  0            999 V2000
   23.6008  -12.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9590  -13.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3225  -21.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1134  -11.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7280  -10.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8299  -12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1246  -13.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0610  -14.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804  -16.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9611  -16.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1804  -17.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4425  -16.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9611  -17.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -16.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2174  -15.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4660  -17.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804  -15.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -16.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -17.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6664  -14.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0247  -15.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -18.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2810  -14.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -19.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0883  -14.3758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3445  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -19.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6392  -14.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0370  -20.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -20.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1287  -13.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5603  -13.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0370  -21.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4660  -21.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4081  -12.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -21.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6644  -11.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4717  -11.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0226  -12.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1804  -19.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663  -13.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3173  -13.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6538  -16.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547  -18.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  2 41  1  0  0  0  0
 33  3  1  6  0  0  0
 37  4  1  6  0  0  0
 38  5  1  1  0  0  0
 39  6  1  6  0  0  0
  7 42  1  0  0  0  0
  8 42  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 43  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 44  1  6  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 40  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

HMDB0010360
     RDKit          3D
25-Hydroxyvitamin D2 25-(beta-glucuronide)
 94 97  0  0  0  0  0  0  0  0999 V2000
    6.4739   -2.2123    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -1.3412    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084   -0.8904    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.6269    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354    0.1124    1.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1521    1.3449    1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316   -0.6805    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.7856    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.3569   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.3804    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.0194   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.5110   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.5758   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.9588   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.1592   -1.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5509   -1.5220   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.0016   -0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6917   -1.1589    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.1144    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -0.1000   -0.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2273   -0.4071   -1.7360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3613    0.5597   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2195   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.6527   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.8624   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4642    0.1347    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    0.6056   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    1.6438   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.7175   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081    0.8778   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    0.2884    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.2906    1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.0597    2.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4019   -0.0432    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -0.6783    3.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482   -0.3594    4.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509    0.9770    1.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7396    2.1647    2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8587    0.7898    0.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0519    0.5276   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8502   -0.3264    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8493   -0.6479   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -2.5557    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -2.5937    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    0.0649    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.6465    4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -1.5837    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362   -0.0238    3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    0.2993    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539    2.0723    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -0.0080   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -1.6238    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.0273   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -0.6548    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    1.0350   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2995   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.3305   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    2.0311   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.7844   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.5073   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -2.2070   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -1.3633   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.0295   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.9258    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -2.1235    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9830    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.1113   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.8139    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.9051   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.4287   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.3606   -3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.3296   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.6097   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -0.8615    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    1.3050   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    1.9624    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -0.9436    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.6684    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.2799    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.5875   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.2332   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640    1.8564   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -0.6554   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.5467   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.9664   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.4966    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    1.9909    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8488   -1.2090    4.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6212    0.0992    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5661    1.9765    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597    1.7183    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736    1.2829   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -1.2296    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.5121   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8  2  1  0
 17 11  1  0
 41 31  1  0
 20 15  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  6
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  1
 21 70  1  6
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 26 78  1  0
 26 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 33 87  1  1
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  1
 42 94  1  0
M  END


  Mrv0541 02241200522D          

 44 47  0  0  1  0            999 V2000
   23.6008  -12.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9590  -13.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3225  -21.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1134  -11.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7280  -10.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8299  -12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1246  -13.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0610  -14.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804  -16.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9611  -16.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1804  -17.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4425  -16.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9611  -17.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -16.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2174  -15.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4660  -17.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804  -15.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -16.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -17.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6664  -14.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0247  -15.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -18.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2810  -14.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -19.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0883  -14.3758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3445  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -19.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6392  -14.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0370  -20.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -20.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1287  -13.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5603  -13.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0370  -21.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4660  -21.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4081  -12.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -21.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6644  -11.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4717  -11.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0226  -12.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1804  -19.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663  -13.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3173  -13.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6538  -16.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547  -18.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  2 41  1  0  0  0  0
 33  3  1  6  0  0  0
 37  4  1  6  0  0  0
 38  5  1  1  0  0  0
 39  6  1  6  0  0  0
  7 42  1  0  0  0  0
  8 42  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  1  0  0  0
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 10 43  1  6  0  0  0
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 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
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 24 27  2  0  0  0  0
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 25 28  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 40  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010360

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1

> <INCHI_KEY>
MWEHQOJAQKGFMP-IZMSGZPRSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.7719

> <EXACT_MASS>
588.36621864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.63940793656215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.206836131666668

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227190278102567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7092505656730683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.31779468866358

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
162.9295

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010360
     RDKit          3D
25-Hydroxyvitamin D2 25-(beta-glucuronide)
 94 97  0  0  0  0  0  0  0  0999 V2000
    6.4739   -2.2123    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -1.3412    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084   -0.8904    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.6269    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354    0.1124    1.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1521    1.3449    1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316   -0.6805    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.7856    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.3569   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.3804    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.0194   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.5110   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.5758   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.9588   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.1592   -1.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5509   -1.5220   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.0016   -0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6917   -1.1589    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.1144    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -0.1000   -0.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2273   -0.4071   -1.7360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3613    0.5597   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2195   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.6527   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.8624   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4642    0.1347    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    0.6056   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    1.6438   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.7175   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081    0.8778   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    0.2884    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.2906    1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.0597    2.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4019   -0.0432    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -0.6783    3.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482   -0.3594    4.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509    0.9770    1.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7396    2.1647    2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8587    0.7898    0.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0519    0.5276   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8502   -0.3264    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8493   -0.6479   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -2.5557    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -2.5937    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    0.0649    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.6465    4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -1.5837    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362   -0.0238    3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    0.2993    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539    2.0723    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -0.0080   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -1.6238    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.0273   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -0.6548    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    1.0350   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2995   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.3305   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    2.0311   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.7844   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.5073   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -2.2070   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -1.3633   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.0295   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.9258    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -2.1235    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9830    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.1113   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.8139    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.9051   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3513    0.3606   -3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 21 70  1  6
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 26 78  1  0
 26 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 33 87  1  1
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  1
 42 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      44.055 -23.907   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      46.590 -24.736   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.335 -40.107   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      45.012 -20.980   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      48.026 -20.345   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      50.082 -22.637   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      50.633 -25.247   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      48.647 -27.028   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.670 -30.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.127 -30.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.670 -32.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.026 -31.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.127 -32.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.337 -30.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.606 -28.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.337 -33.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.670 -29.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.003 -30.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.003 -32.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.577 -27.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.113 -28.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.337 -34.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.591 -27.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.003 -35.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.098 -26.835   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.576 -25.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.003 -37.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.127 -27.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.669 -37.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.337 -37.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.040 -25.849   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.113 -24.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.669 -39.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.337 -39.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.562 -23.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.003 -40.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.040 -22.126   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.547 -21.808   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.576 -22.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.670 -37.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.097 -24.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.126 -25.565   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      40.420 -30.195   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      37.809 -33.709   0.000  0.00  0.00           H+0
CONECT    1   26   35                                                       
CONECT    2   35   41                                                       
CONECT    3   33                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   42                                                            
CONECT    8   42                                                            
CONECT    9   10   11   14   17                                             
CONECT   10    9   12   15   43                                             
CONECT   11    9   13   16   44                                             
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
CONECT   14    9   18                                                       
CONECT   15   10   20   21                                                  
CONECT   16   11   19   22                                                  
CONECT   17    9                                                            
CONECT   18   14   19                                                       
CONECT   19   16   18                                                       
CONECT   20   15                                                            
CONECT   21   15   23                                                       
CONECT   22   16   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   27                                                       
CONECT   25   23   26   28                                                  
CONECT   26    1   25   31   32                                             
CONECT   27   24   29   30                                                  
CONECT   28   25                                                            
CONECT   29   27   33                                                       
CONECT   30   27   34   40                                                  
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33    3   29   36                                                  
CONECT   34   30   36                                                       
CONECT   35    1    2   37                                                  
CONECT   36   33   34                                                       
CONECT   37    4   35   38                                                  
CONECT   38    5   37   39                                                  
CONECT   39    6   38   41                                                  
CONECT   40   30                                                            
CONECT   41    2   39   42                                                  
CONECT   42    7    8   41                                                  
CONECT   43   10                                                            
CONECT   44   11                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0010360
HETATM    1  C1  UNL     1       6.474  -2.212   2.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.434  -1.341   2.045  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.108  -0.890   3.315  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.577  -0.627   3.017  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.835   0.112   1.755  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.152   1.345   1.797  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.332  -0.681   0.537  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.866  -0.786   0.760  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.936  -0.357  -0.062  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.500  -0.380   0.227  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.603   0.019  -0.648  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.036   0.511  -1.969  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.995   1.576  -2.357  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.618   0.959  -2.548  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.305  -0.159  -1.628  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.551  -1.522  -2.252  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.184  -0.002  -0.369  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.692  -1.159   0.436  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.198  -1.114   0.194  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.971  -0.100  -0.937  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.227  -0.407  -1.736  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.361   0.560  -2.881  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.428  -0.220  -0.839  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.367   0.653  -1.062  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.580   0.862  -0.181  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.464   0.135   1.107  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.840   0.606  -0.979  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.746   1.644  -2.129  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.763  -0.717  -1.712  1.00  0.00           C  
HETATM   30  O2  UNL     1      -6.008   0.878  -0.397  1.00  0.00           O  
HETATM   31  C29 UNL     1      -6.488   0.288   0.699  1.00  0.00           C  
HETATM   32  O3  UNL     1      -6.667   1.291   1.663  1.00  0.00           O  
HETATM   33  C30 UNL     1      -7.663   1.060   2.569  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.402  -0.043   3.514  1.00  0.00           C  
HETATM   35  O4  UNL     1      -6.338  -0.678   3.454  1.00  0.00           O  
HETATM   36  O5  UNL     1      -8.348  -0.359   4.459  1.00  0.00           O  
HETATM   37  C32 UNL     1      -9.051   0.977   1.970  1.00  0.00           C  
HETATM   38  O6  UNL     1      -9.740   2.165   2.193  1.00  0.00           O  
HETATM   39  C33 UNL     1      -8.859   0.790   0.479  1.00  0.00           C  
HETATM   40  O7  UNL     1     -10.052   0.528  -0.148  1.00  0.00           O  
HETATM   41  C34 UNL     1      -7.850  -0.326   0.309  1.00  0.00           C  
HETATM   42  O8  UNL     1      -7.849  -0.648  -1.053  1.00  0.00           O  
HETATM   43  H1  UNL     1       5.982  -2.556   1.159  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.171  -2.594   3.029  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.661   0.065   3.632  1.00  0.00           H  
HETATM   46  H4  UNL     1       8.062  -1.646   4.105  1.00  0.00           H  
HETATM   47  H5  UNL     1      10.148  -1.584   2.994  1.00  0.00           H  
HETATM   48  H6  UNL     1      10.036  -0.024   3.846  1.00  0.00           H  
HETATM   49  H7  UNL     1      10.907   0.299   1.672  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.754   2.072   2.096  1.00  0.00           H  
HETATM   51  H9  UNL     1       9.541  -0.008  -0.327  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.868  -1.624   0.483  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.331   0.027  -1.016  1.00  0.00           H  
HETATM   54  H12 UNL     1       5.109  -0.655   1.197  1.00  0.00           H  
HETATM   55  H13 UNL     1       5.991   1.035  -2.003  1.00  0.00           H  
HETATM   56  H14 UNL     1       5.079  -0.299  -2.737  1.00  0.00           H  
HETATM   57  H15 UNL     1       4.020   2.330  -1.575  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.368   2.031  -3.298  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.911   1.784  -2.594  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.678   0.507  -3.588  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.690  -2.207  -2.110  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.635  -1.363  -3.359  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.436  -2.030  -1.825  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.794   0.926   0.129  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.148  -2.124   0.191  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.955  -0.983   1.516  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.899  -2.111  -0.172  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.710  -0.814   1.124  1.00  0.00           H  
HETATM   69  H27 UNL     1       0.880   0.905  -0.473  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.245  -1.429  -2.171  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.351   0.361  -3.707  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.369   0.330  -3.362  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.446   1.610  -2.579  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.495  -0.861   0.035  1.00  0.00           H  
HETATM   75  H33 UNL     1      -2.332   1.305  -1.917  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.497   1.962   0.083  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.591  -0.944   1.076  1.00  0.00           H  
HETATM   78  H36 UNL     1      -4.013   0.668   1.915  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.379   0.280   1.423  1.00  0.00           H  
HETATM   80  H38 UNL     1      -4.367   2.587  -1.689  1.00  0.00           H  
HETATM   81  H39 UNL     1      -4.092   1.233  -2.923  1.00  0.00           H  
HETATM   82  H40 UNL     1      -5.764   1.856  -2.511  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.258  -0.655  -2.720  1.00  0.00           H  
HETATM   84  H42 UNL     1      -5.209  -1.547  -1.181  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.702  -0.966  -1.922  1.00  0.00           H  
HETATM   86  H44 UNL     1      -5.919  -0.497   1.182  1.00  0.00           H  
HETATM   87  H45 UNL     1      -7.670   1.991   3.223  1.00  0.00           H  
HETATM   88  H46 UNL     1      -8.849  -1.209   4.560  1.00  0.00           H  
HETATM   89  H47 UNL     1      -9.621   0.099   2.323  1.00  0.00           H  
HETATM   90  H48 UNL     1     -10.566   1.976   2.719  1.00  0.00           H  
HETATM   91  H49 UNL     1      -8.360   1.718   0.072  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.274   1.283  -0.751  1.00  0.00           H  
HETATM   93  H51 UNL     1      -8.073  -1.230   0.868  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.304  -1.512  -1.214  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3    8
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    7   49
CONECT    6   50
CONECT    7    8   51   52
CONECT    8    9    9
CONECT    9   10   53
CONECT   10   11   11   54
CONECT   11   12   17
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   17   20
CONECT   16   61   62   63
CONECT   17   18   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69
CONECT   21   22   23   70
CONECT   22   71   72   73
CONECT   23   24   24   74
CONECT   24   25   75
CONECT   25   26   27   76
CONECT   26   77   78   79
CONECT   27   28   29   30
CONECT   28   80   81   82
CONECT   29   83   84   85
CONECT   30   31
CONECT   31   32   41   86
CONECT   32   33
CONECT   33   34   37   87
CONECT   34   35   35   36
CONECT   36   88
CONECT   37   38   39   89
CONECT   38   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   94
END

HMDB0010360
     RDKit          3D
25-Hydroxyvitamin D2 25-(beta-glucuronide)
 94 97  0  0  0  0  0  0  0  0999 V2000
    6.4739   -2.2123    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -1.3412    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084   -0.8904    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.6269    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354    0.1124    1.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1521    1.3449    1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316   -0.6805    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.7856    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.3569   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.3804    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.0194   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.5110   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    1.5758   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.9588   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.1592   -1.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5509   -1.5220   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.0016   -0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6917   -1.1589    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.1144    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -0.1000   -0.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2273   -0.4071   -1.7360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3613    0.5597   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2195   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.6527   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.8624   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4642    0.1347    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    0.6056   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    1.6438   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.7175   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081    0.8778   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    0.2884    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    1.2906    1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.0597    2.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4019   -0.0432    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -0.6783    3.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482   -0.3594    4.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509    0.9770    1.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7396    2.1647    2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8587    0.7898    0.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0519    0.5276   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8502   -0.3264    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8493   -0.6479   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -2.5557    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -2.5937    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    0.0649    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.6465    4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -1.5837    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362   -0.0238    3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    0.2993    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539    2.0723    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -0.0080   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -1.6238    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.0273   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -0.6548    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    1.0350   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2995   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.3305   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    2.0311   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.7844   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.5073   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -2.2070   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -1.3633   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.0295   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.9258    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -2.1235    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9830    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.1113   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.8139    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.9051   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.4287   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.3606   -3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.3296   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.6097   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -0.8615    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    1.3050   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    1.9624    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -0.9436    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.6684    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.2799    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.5875   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.2332   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640    1.8564   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -0.6554   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.5467   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.9664   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.4966    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    1.9909    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8488   -1.2090    4.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6212    0.0992    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5661    1.9765    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597    1.7183    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736    1.2829   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -1.2296    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.5121   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8  2  1  0
 17 11  1  0
 41 31  1  0
 20 15  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  6
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
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 12 55  1  0
 12 56  1  0
 13 57  1  0
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 14 59  1  0
 14 60  1  0
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 16 62  1  0
 16 63  1  0
 17 64  1  1
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 18 66  1  0
 19 67  1  0
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 20 69  1  1
 21 70  1  6
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 22 72  1  0
 22 73  1  0
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 24 75  1  0
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 26 77  1  0
 26 78  1  0
 26 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 33 87  1  1
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  1
 42 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
25-Hydroxyvitamin D2 25-(b-glucuronide)	Generator
25-Hydroxyvitamin D2 25-(β-glucuronide)	Generator
25-Hydroxyvitamine D2 25-(beta-glucuronoside)	HMDB
25-Hydroxyvitamin D2 25-(b-glucuronide) / 25 hydroxyergocalciferol 25-(b-glucuronide)	HMDB
25-Hydroxyvitamin D2 25-(β-glucuronide) / 25 hydroxyergocalciferol 25-(β-glucuronide)	HMDB

Chemical Formula

C₃₄H₅₂O₈

Average Molecular Weight

588.7719

Monoisotopic Molecular Weight

588.36621864

IUPAC Name

(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1

InChI Key

MWEHQOJAQKGFMP-IZMSGZPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Glucuronides (LMST05010021 )

Ontology

Not Available

Liver (HMDB: HMDB0010360)
Kidney (HMDB: HMDB0010360)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010360)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010360)

Cellular substructure

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

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

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	0.011 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-1.3	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	8	ChemAxon
Refractivity	162.93 m³·mol⁻¹	ChemAxon
Polarizability	66.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	267.699	30932474
DeepCCS	[M+Na]+	241.718	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	240.7	32859911
AllCCS	[M+NH4]+	242.9	32859911
AllCCS	[M+Na]+	243.2	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	236.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxyvitamin D2 25-(beta-glucuronide)	C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	5242.3	Standard polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide)	C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	4308.8	Standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide)	C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	4762.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4445.0	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4474.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4491.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4497.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4467.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4369.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #10	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4406.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4387.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4383.8	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4392.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4391.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4409.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #7	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4428.9	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #8	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4398.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4436.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4310.5	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #10	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4350.8	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4317.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4326.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O	4335.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #5	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4346.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4367.8	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #7	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4330.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #8	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4353.2	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),3TMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4388.5	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),4TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O	4259.8	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),4TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4268.2	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),4TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4288.2	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),4TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O[Si](C)(C)C	4306.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),4TMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4311.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TBDMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4696.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4704.0	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4717.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TBDMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4718.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),1TBDMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4677.7	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4831.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #10	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4845.4	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O	4863.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O	4867.8	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4867.9	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4830.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[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]1O	4861.1	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #7	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4879.6	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #8	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4838.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2 25-(beta-glucuronide),2TBDMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4881.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-7227190000-96b4d6a232fa62fc4f81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (1 TMS) - 70eV, Positive	splash10-0f6t-6559217000-6c01177f1fde688755d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS ("25-Hydroxyvitamin D2 25-(beta-glucuronide),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) GC-MS (TMS_3_8) - 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 - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 10V, Positive-QTOF	splash10-022a-0219380000-2ea155b5b5a4ef580505	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 20V, Positive-QTOF	splash10-01ot-0439210000-7a763365b9e788faace7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 40V, Positive-QTOF	splash10-0wms-2659000000-9252d17e3786afbea737	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 10V, Negative-QTOF	splash10-01pc-1103390000-8eef13989d5ee62a942e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 20V, Negative-QTOF	splash10-01ox-2409850000-765c87e18089c86d8957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 40V, Negative-QTOF	splash10-03di-9205800000-0776653a8aa1d0b23bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 10V, Positive-QTOF	splash10-00dr-0592240000-3f2f209105d026887f24	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 20V, Positive-QTOF	splash10-00di-1593000000-35c6e18613aba7d0e8f4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 40V, Positive-QTOF	splash10-00di-0987000000-64b33f78a613101996d7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 10V, Negative-QTOF	splash10-000i-0000090000-037340d38f76c63901e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 20V, Negative-QTOF	splash10-00mx-1902140000-0f0e24fd6806173b72d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 25-(beta-glucuronide) 40V, Negative-QTOF	splash10-052o-9205010000-1e7698e589530aa3e10f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB027512

KNApSAcK ID

Not Available

Chemspider ID

7826200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547260

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 18 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 1-3

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

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for 25-Hydroxyvitamin D2 25-(beta-glucuronide) (HMDB0010360)

MOL for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D MOL for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D SDF for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D-SDF for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

PDB for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D PDB for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

SMILES for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

INCHI for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

Structure for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D Structure for HMDB0010360 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes