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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 08:04:09 UTC

Update Date

2021-09-14 15:45:28 UTC

HMDB ID

HMDB0010344

Secondary Accession Numbers

HMDB10344

Metabolite Identification

Common Name

Vitamin D2 3-glucuronide

Description

Vitamin D2 3-glucuronide is a natural human metabolite of Vitamin 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 02241200512D          

 42 45  0  0  1  0            999 V2000
   16.9518  -11.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -13.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3809  -12.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3809  -14.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518  -15.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229  -15.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -13.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518   -6.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7324   -6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2139   -7.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324   -7.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -6.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9888   -5.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2374   -8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518   -6.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4377   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0524   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -9.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8597   -4.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5229  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4106   -5.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -11.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -11.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229  -11.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9232   -3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5650   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518  -12.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0939  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6663  -13.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6663  -13.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518  -14.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2374  -13.8889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5229  -14.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4252   -6.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 35  1  1  1  0  0  0
  2 35  1  0  0  0  0
  2 40  1  0  0  0  0
 37  3  1  6  0  0  0
 38  4  1  1  0  0  0
 39  5  1  6  0  0  0
  6 41  1  0  0  0  0
  7 41  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  1  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  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 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END

HMDB0010344
     RDKit          3D
Vitamin D2 3-glucuronide
 93 96  0  0  0  0  0  0  0  0999 V2000
    3.3428    0.8158    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.5562    2.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    2.8195    2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    3.1027    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.8698    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.9353   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    0.9355   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4841    1.4518   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.4817   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5109    0.6166   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -0.2250   -1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    1.6121   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.9257   -0.5829 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6313   -1.4040    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -1.2051   -1.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3245   -1.7998   -2.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0646   -1.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7824   -0.2144   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5194    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.1184    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.4067    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.0201    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.7559    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.0852    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.8740    2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.4111    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3412    0.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9944    0.0131    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1686   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.1450   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.5679   -2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.7160   -1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0235   -1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8258   -2.3679   -2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.0590   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -0.5423   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.4197   -1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6123    1.6283   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.8519    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.3732    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    1.8354    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.1268    4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.0926    4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    2.8158    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    3.6473    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    3.8952    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    3.4686    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    1.0108    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    0.3273    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691    0.6375    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.3399   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -1.5768   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -0.8862    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -1.8915   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -2.7984   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.5814   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.8618   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.6719   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    2.3772   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    0.1379    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.2410   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -1.6046    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -0.1154    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.7784    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.3187    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.8265    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -3.2323    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.6423    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.0353    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.6408   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.1159   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    0.8746   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.1069   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.2413   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.8907   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.6046   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.9949   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -3.1500   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -2.7859   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -1.4867   -3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.7385    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -0.8900   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123   -0.1113   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726    2.5236   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    1.5007   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.8282   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.3465    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.4178    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6039   -0.2956    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -1.3158    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766    2.7598    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1122    2.0456   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    1.4114    1.3734 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 20  2  1  0
 29 23  1  0
 17  7  1  0
 32 27  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  1
  9 50  1  1
 12 51  1  0
 13 52  1  6
 14 53  1  0
 15 54  1  1
 16 55  1  0
 17 56  1  6
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  1
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END


  Mrv0541 02241200512D          

 42 45  0  0  1  0            999 V2000
   16.9518  -11.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -13.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3809  -12.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3809  -14.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518  -15.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229  -15.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -13.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518   -6.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7324   -6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2139   -7.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324   -7.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -6.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9888   -5.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2374   -8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518   -6.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4377   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0524   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -9.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8597   -4.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5229  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4106   -5.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -11.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -11.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229  -11.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9232   -3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5650   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9518  -12.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0939  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6663  -13.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6663  -13.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518  -14.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2374  -13.8889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5229  -14.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4252   -6.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 35  1  1  1  0  0  0
  2 35  1  0  0  0  0
  2 40  1  0  0  0  0
 37  3  1  6  0  0  0
 38  4  1  1  0  0  0
 39  5  1  6  0  0  0
  6 41  1  0  0  0  0
  7 41  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  1  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  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 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1

> <INCHI_KEY>
NLCXHIGBBJLZMX-HLQYQDSBSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.7725

> <EXACT_MASS>
572.371304018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98765533599945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.599997086666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603074199775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5609817595651214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499372057048

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
161.1704

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin D2 3-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010344
     RDKit          3D
Vitamin D2 3-glucuronide
 93 96  0  0  0  0  0  0  0  0999 V2000
    3.3428    0.8158    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.5562    2.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    2.8195    2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    3.1027    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.8698    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.9353   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    0.9355   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4841    1.4518   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.4817   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5109    0.6166   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -0.2250   -1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    1.6121   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.9257   -0.5829 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6313   -1.4040    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -1.2051   -1.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3245   -1.7998   -2.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0646   -1.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7824   -0.2144   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5194    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.1184    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.4067    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.0201    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.7559    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.0852    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.8740    2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.4111    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3412    0.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9944    0.0131    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1686   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6032   -0.5679   -2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.7160   -1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0235   -1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8258   -2.3679   -2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.0590   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -0.5423   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.4197   -1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6123    1.6283   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.8519    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.3732    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    1.8354    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.1268    4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.0926    4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    2.8158    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    3.6473    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    3.8952    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    3.4686    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    1.0108    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    0.3273    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691    0.6375    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.3399   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -1.5768   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -0.8862    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -1.8915   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -2.7984   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.5814   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.8618   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.6719   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    2.3772   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    0.1379    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.2410   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -1.6046    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -0.1154    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.7784    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.3187    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.8265    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -3.2323    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.6423    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.0353    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.6408   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.1159   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    0.8746   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.1069   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.2413   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.8907   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.6046   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.9949   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -3.1500   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -2.7859   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -1.4867   -3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5663   -0.8900   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123   -0.1113   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0227    1.5007   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.8282   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.3465    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.4178    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6039   -0.2956    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -1.3158    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766    2.7598    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1122    2.0456   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    1.4114    1.3734 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 20  2  1  0
 29 23  1  0
 17  7  1  0
 32 27  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  1
  9 50  1  1
 12 51  1  0
 13 52  1  6
 14 53  1  0
 15 54  1  1
 16 55  1  0
 17 56  1  6
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
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 28 68  1  0
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 28 70  1  0
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 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  1
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 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  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      31.643 -22.076   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.310 -24.386   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.311 -23.616   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.311 -26.696   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.643 -28.236   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.976 -28.236   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.642 -25.926   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      31.643 -12.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.100 -12.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.643 -14.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.999 -13.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.100 -14.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.310 -12.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.579 -10.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.310 -15.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.643 -11.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.976 -12.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.976 -14.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.550  -9.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.086 -10.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.310 -16.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.564  -9.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.976 -17.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.071  -8.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.976 -18.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.550  -7.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.310 -19.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.100  -9.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.642 -19.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.310 -21.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.642 -21.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.976 -22.076   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.057  -7.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.521  -6.194   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.643 -23.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.309 -18.996   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.977 -24.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.977 -25.926   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.643 -26.696   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.310 -25.926   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.976 -26.696   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      34.394 -12.163   0.000  0.00  0.00           H+0
CONECT    1   30   35                                                       
CONECT    2   35   40                                                       
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   41                                                            
CONECT    7   41                                                            
CONECT    8    9   10   13   16                                             
CONECT    9    8   11   14   42                                             
CONECT   10    8   12   15                                                  
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    8   17                                                       
CONECT   14    9   19   20                                                  
CONECT   15   10   18   21                                                  
CONECT   16    8                                                            
CONECT   17   13   18                                                       
CONECT   18   15   17                                                       
CONECT   19   14                                                            
CONECT   20   14   22                                                       
CONECT   21   15   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26   28                                                  
CONECT   25   23   27   29                                                  
CONECT   26   24   33   34                                                  
CONECT   27   25   30                                                       
CONECT   28   24                                                            
CONECT   29   25   31   36                                                  
CONECT   30    1   27   32                                                  
CONECT   31   29   32                                                       
CONECT   32   30   31                                                       
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35    1    2   37                                                  
CONECT   36   29                                                            
CONECT   37    3   35   38                                                  
CONECT   38    4   37   39                                                  
CONECT   39    5   38   40                                                  
CONECT   40    2   39   41                                                  
CONECT   41    6    7   40                                                  
CONECT   42    9                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0010344
HETATM    1  C1  UNL     1       3.343   0.816   3.975  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.363   1.556   2.882  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.157   2.820   2.827  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.646   3.103   1.423  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.564   1.870   0.586  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.259   1.935  -0.591  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.189   0.935  -0.651  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.484   1.452  -0.672  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.439   0.482  -0.574  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.511   0.617  -1.606  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.446  -0.225  -1.610  1.00  0.00           O  
HETATM   12  O4  UNL     1       9.532   1.612  -2.555  1.00  0.00           O  
HETATM   13  C9  UNL     1       7.959  -0.926  -0.583  1.00  0.00           C  
HETATM   14  O5  UNL     1       7.631  -1.404   0.707  1.00  0.00           O  
HETATM   15  C10 UNL     1       6.868  -1.205  -1.578  1.00  0.00           C  
HETATM   16  O6  UNL     1       7.325  -1.800  -2.745  1.00  0.00           O  
HETATM   17  C11 UNL     1       6.074   0.065  -1.894  1.00  0.00           C  
HETATM   18  O7  UNL     1       4.782  -0.214  -2.260  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.081   1.519   0.369  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.584   1.118   1.720  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.500   0.407   1.818  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.738  -0.020   0.656  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.371  -0.756   0.831  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.746  -1.085   2.206  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.981  -1.874   2.373  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.576  -2.411   1.097  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.578  -1.341   0.077  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.994   0.013   0.569  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.103  -1.169  -0.357  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.290  -0.145  -1.428  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.603  -0.568  -2.110  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.120  -1.716  -1.267  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.542  -2.023  -1.381  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.826  -2.368  -2.852  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.512  -1.059  -0.859  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.507  -0.542  -1.565  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.515   0.420  -1.121  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.612   1.628  -2.031  1.00  0.00           C  
HETATM   39  C32 UNL     1      -7.422   0.852   0.312  1.00  0.00           C  
HETATM   40  C33 UNL     1      -7.595  -0.373   1.189  1.00  0.00           C  
HETATM   41  C34 UNL     1      -8.513   1.835   0.590  1.00  0.00           C  
HETATM   42  H1  UNL     1       3.912   1.127   4.850  1.00  0.00           H  
HETATM   43  H2  UNL     1       2.769  -0.093   4.003  1.00  0.00           H  
HETATM   44  H3  UNL     1       4.982   2.816   3.563  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.449   3.647   3.091  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.040   3.895   0.928  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.703   3.469   1.426  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.935   1.011   1.220  1.00  0.00           H  
HETATM   49  H8  UNL     1       6.130   0.327   0.273  1.00  0.00           H  
HETATM   50  H9  UNL     1       8.969   0.638   0.412  1.00  0.00           H  
HETATM   51  H10 UNL     1       9.336   1.340  -3.518  1.00  0.00           H  
HETATM   52  H11 UNL     1       8.832  -1.577  -0.891  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.091  -0.886   1.403  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.135  -1.892  -1.082  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.284  -2.798  -2.601  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.654   0.581  -2.701  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.415  -0.862  -1.599  1.00  0.00           H  
HETATM   58  H17 UNL     1       3.007   0.672  -0.366  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.517   2.377  -0.040  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.176   0.138   2.813  1.00  0.00           H  
HETATM   61  H20 UNL     1       1.040   0.241  -0.353  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.096  -1.605   2.755  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.858  -0.115   2.772  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.806  -2.778   3.029  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.799  -1.319   2.905  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.563  -2.827   1.331  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.883  -3.232   0.748  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.103   0.642   0.872  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.584  -0.035   1.532  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.499   0.641  -0.195  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.718  -2.116  -0.784  1.00  0.00           H  
HETATM   72  H31 UNL     1      -1.396   0.875  -1.025  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.459  -0.107  -2.161  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.325   0.241  -2.182  1.00  0.00           H  
HETATM   75  H34 UNL     1      -2.344  -0.891  -3.135  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.532  -2.605  -1.604  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.730  -2.995  -0.841  1.00  0.00           H  
HETATM   78  H37 UNL     1      -4.057  -3.150  -3.115  1.00  0.00           H  
HETATM   79  H38 UNL     1      -5.838  -2.786  -2.942  1.00  0.00           H  
HETATM   80  H39 UNL     1      -4.634  -1.487  -3.478  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.413  -0.738   0.166  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.566  -0.890  -2.603  1.00  0.00           H  
HETATM   83  H42 UNL     1      -8.512  -0.111  -1.205  1.00  0.00           H  
HETATM   84  H43 UNL     1      -7.273   2.524  -1.457  1.00  0.00           H  
HETATM   85  H44 UNL     1      -7.023   1.501  -2.958  1.00  0.00           H  
HETATM   86  H45 UNL     1      -8.668   1.828  -2.298  1.00  0.00           H  
HETATM   87  H46 UNL     1      -6.443   1.346   0.497  1.00  0.00           H  
HETATM   88  H47 UNL     1      -6.870  -0.418   2.015  1.00  0.00           H  
HETATM   89  H48 UNL     1      -8.604  -0.296   1.698  1.00  0.00           H  
HETATM   90  H49 UNL     1      -7.671  -1.316   0.608  1.00  0.00           H  
HETATM   91  H50 UNL     1      -8.077   2.760   1.019  1.00  0.00           H  
HETATM   92  H51 UNL     1      -9.112   2.046  -0.322  1.00  0.00           H  
HETATM   93  H52 UNL     1      -9.177   1.411   1.373  1.00  0.00           H  
CONECT    1    2    2   42   43
CONECT    2    3   20
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   19   48
CONECT    6    7
CONECT    7    8   17   49
CONECT    8    9
CONECT    9   10   13   50
CONECT   10   11   11   12
CONECT   12   51
CONECT   13   14   15   52
CONECT   14   53
CONECT   15   16   17   54
CONECT   16   55
CONECT   17   18   56
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21   21
CONECT   21   22   60
CONECT   22   23   23   61
CONECT   23   24   29
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28   29   32
CONECT   28   68   69   70
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32   74   75
CONECT   32   33   76
CONECT   33   34   35   77
CONECT   34   78   79   80
CONECT   35   36   36   81
CONECT   36   37   82
CONECT   37   38   39   83
CONECT   38   84   85   86
CONECT   39   40   41   87
CONECT   40   88   89   90
CONECT   41   91   92   93
END

HMDB0010344
     RDKit          3D
Vitamin D2 3-glucuronide
 93 96  0  0  0  0  0  0  0  0999 V2000
    3.3428    0.8158    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.5562    2.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    2.8195    2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    3.1027    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.8698    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.9353   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    0.9355   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4841    1.4518   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.4817   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5109    0.6166   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -0.2250   -1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    1.6121   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.9257   -0.5829 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6313   -1.4040    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -1.2051   -1.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3245   -1.7998   -2.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0646   -1.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7824   -0.2144   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5194    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.1184    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.4067    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.0201    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.7559    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.0852    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.8740    2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.4111    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3412    0.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9944    0.0131    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1686   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.1450   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.5679   -2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.7160   -1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0235   -1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8258   -2.3679   -2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.0590   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -0.5423   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.4197   -1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6123    1.6283   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.8519    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.3732    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    1.8354    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.1268    4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.0926    4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    2.8158    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    3.6473    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    3.8952    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    3.4686    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    1.0108    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    0.3273    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691    0.6375    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.3399   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -1.5768   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -0.8862    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -1.8915   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -2.7984   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.5814   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.8618   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.6719   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    2.3772   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    0.1379    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.2410   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -1.6046    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -0.1154    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.7784    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.3187    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.8265    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -3.2323    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.6423    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.0353    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.6408   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.1159   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    0.8746   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.1069   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.2413   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.8907   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.6046   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.9949   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -3.1500   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -2.7859   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -1.4867   -3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.7385    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -0.8900   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123   -0.1113   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726    2.5236   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    1.5007   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    1.8282   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    1.3465    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.4178    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6039   -0.2956    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -1.3158    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766    2.7598    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1122    2.0456   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    1.4114    1.3734 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
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 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 20  2  1  0
 29 23  1  0
 17  7  1  0
 32 27  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  1
  9 50  1  1
 12 51  1  0
 13 52  1  6
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 21 60  1  0
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 24 63  1  0
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 37 83  1  1
 38 84  1  0
 38 85  1  0
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 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-yl-beta-D-glucopyranosiduronic acid	HMDB
(3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-yl-beta-delta-glucopyranosiduronic acid	HMDB
Vitamin D2 3beta-glucosiduronate	HMDB
Vitamin D2 glucosiduronate	HMDB
Vitamin D2 3 beta-glucosiduronate	HMDB
(2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7ar)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Vitamin D2 3-glucuronide	MeSH

Chemical Formula

C₃₄H₅₂O₇

Average Molecular Weight

572.7725

Monoisotopic Molecular Weight

572.371304018

IUPAC Name

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

Traditional Name

vitamin D2 3-glucuronide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1

InChI Key

NLCXHIGBBJLZMX-HLQYQDSBSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0010344)
Kidney (HMDB: HMDB0010344)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010344)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010344)

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	0.0086 g/L	ALOGPS
logP	5.4	ALOGPS
logP	5.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.17 m³·mol⁻¹	ChemAxon
Polarizability	64.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	265.707	30932474
DeepCCS	[M+Na]+	240.528	30932474
AllCCS	[M+H]+	240.3	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.7	32859911
AllCCS	[M-H]-	224.6	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	232.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D2 3-glucuronide	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O	4989.2	Standard polar	33892256
Vitamin D2 3-glucuronide	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O	4223.7	Standard non polar	33892256
Vitamin D2 3-glucuronide	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O	4529.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D2 3-glucuronide,1TMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4297.1	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TMS,isomer #2	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4347.8	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TMS,isomer #3	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4367.7	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TMS,isomer #4	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4355.9	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4268.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #2	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4270.8	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #3	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4267.4	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #4	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4315.0	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #5	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4317.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TMS,isomer #6	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4316.9	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,3TMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4235.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,3TMS,isomer #2	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4237.0	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,3TMS,isomer #3	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4251.7	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,3TMS,isomer #4	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4291.3	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,4TMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4222.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TBDMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4560.6	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TBDMS,isomer #2	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4584.8	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TBDMS,isomer #3	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4604.0	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,1TBDMS,isomer #4	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4595.8	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #1	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4744.7	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #2	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4751.0	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #3	C=C1CCC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4749.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #4	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4758.7	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #5	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4764.5	Semi standard non polar	33892256
Vitamin D2 3-glucuronide,2TBDMS,isomer #6	C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	4766.9	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 - Vitamin D2 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-7301390000-3002db8427e8bda5a2f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-004i-6512239000-0a847383f208f599a4b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS ("Vitamin D2 3-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D2 3-glucuronide GC-MS (TBDMS_2_4) - 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 - Vitamin D2 3-glucuronide 10V, Positive-QTOF	splash10-05bb-1129060000-6c2645d8032487ebb292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 20V, Positive-QTOF	splash10-0092-2459000000-13fca8bbb8d57afe9418	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 40V, Positive-QTOF	splash10-02gk-4559000000-0ab28fa8b9019d8f5437	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 10V, Negative-QTOF	splash10-00fs-1206090000-471451f9de78ce7d3ecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 20V, Negative-QTOF	splash10-0002-1209020000-c6a2cd83cd618e632ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 40V, Negative-QTOF	splash10-0002-4209000000-e99246c5ae13f65568a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 10V, Negative-QTOF	splash10-00di-0000090000-c8ca353f34d1adf9c459	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 20V, Negative-QTOF	splash10-00di-2503290000-0f401f264c2622d6a512	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 40V, Negative-QTOF	splash10-05di-6019220000-f491e6436c3abd4a9217	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 10V, Positive-QTOF	splash10-0fdk-0021950000-18c3b30f58579727bbb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 20V, Positive-QTOF	splash10-0zfr-2091020000-c5fbb1b02429a296f32e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D2 3-glucuronide 40V, Positive-QTOF	splash10-0a59-9280220000-6b432ff7d629d2a1d54e	2021-09-22	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

FDB027496

KNApSAcK ID

Not Available

Chemspider ID

4947771

KEGG Compound ID

Not Available

BioCyc ID

Beta-D-Glucuronides

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443809

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 Vitamin D2 3-glucuronide (HMDB0010344)

MOL for HMDB0010344 (Vitamin D2 3-glucuronide)

3D MOL for HMDB0010344 (Vitamin D2 3-glucuronide)

3D SDF for HMDB0010344 (Vitamin D2 3-glucuronide)

3D-SDF for HMDB0010344 (Vitamin D2 3-glucuronide)

PDB for HMDB0010344 (Vitamin D2 3-glucuronide)

3D PDB for HMDB0010344 (Vitamin D2 3-glucuronide)

SMILES for HMDB0010344 (Vitamin D2 3-glucuronide)

INCHI for HMDB0010344 (Vitamin D2 3-glucuronide)

Structure for HMDB0010344 (Vitamin D2 3-glucuronide)

3D Structure for HMDB0010344 (Vitamin D2 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes