Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (22) Show 22 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 16:00:14 UTC

Update Date

2021-09-14 15:47:10 UTC

HMDB ID

HMDB0006765

Secondary Accession Numbers

HMDB06765

Metabolite Identification

Common Name

2-Methoxy-estradiol-17b 3-glucuronide

Description

2-Methoxy-estradiol-17beta 3-glucuronide is a natural human metabolite of 2-Methoxy-estradiol-17beta 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 02231220512D          

 34 38  0  0  1  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  1  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  6  0  0  0
 25 33  1  1  0  0  0
 24 34  1  6  0  0  0
M  END

HMDB0006765
     RDKit          3D
2-Methoxy-estradiol-17b 3-glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
    2.1381    2.6085   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.3261   -0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.5065   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.9454   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.1667    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.0964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.5315    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7518    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.3238    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.9751   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388   -1.8478   -0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -1.1666   -1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5904   -1.9366   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -3.0458   -2.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -1.4244   -3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -0.9188   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9143   -0.0092   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.3779    0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3008   -0.7139    1.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.0473    1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4135   -0.3504    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -2.0031    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.1327    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.3007    0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    0.7182    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7673    1.2664   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    1.9421   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    0.9724   -0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3636   -0.1735   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    1.5539    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3600    1.4997   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.6311    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.2692    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    0.4682    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703    2.5551   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    3.0985   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.1687   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.9465   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.5474    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    0.0418   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.1598   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -0.4623   -3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -1.9064   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -0.4457   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.7127    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.4869    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -2.1219    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.6513    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.4862    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -2.7106    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.7784    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.5472    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.9831   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.5541    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    2.0738   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    0.5444   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    2.2608   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.8211   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.0173   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.1516   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2164   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    2.6023    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    1.9211   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.0580    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628    1.2850    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -1.2937    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331   -0.2487    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.3620    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  1
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  1
M  END

  
  Mrv0541 02231220512D          

 34 38  0  0  1  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  1  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  6  0  0  0
 25 33  1  1  0  0  0
 24 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006765

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

> <INCHI_KEY>
LLCPFVIBUZJITJ-GVEMAFOVSA-N

> <FORMULA>
C25H34O9

> <MOLECULAR_WEIGHT>
478.5321

> <EXACT_MASS>
478.220282686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64732264294992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6400365073333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216689954580147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1939828723338364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838729690610462

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
118.37969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006765
     RDKit          3D
2-Methoxy-estradiol-17b 3-glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
    2.1381    2.6085   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.3261   -0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.5065   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.9454   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.1667    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.0964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.5315    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7518    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.3238    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.9751   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388   -1.8478   -0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -1.1666   -1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5904   -1.9366   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -3.0458   -2.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -1.4244   -3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -0.9188   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9143   -0.0092   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.3779    0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3008   -0.7139    1.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.0473    1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4135   -0.3504    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -2.0031    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.1327    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.3007    0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    0.7182    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7673    1.2664   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    1.9421   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    0.9724   -0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3636   -0.1735   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    1.5539    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3600    1.4997   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.6311    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.2692    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    0.4682    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703    2.5551   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    3.0985   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.1687   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.9465   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.5474    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    0.0418   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.1598   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -0.4623   -3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -1.9064   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -0.4457   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.7127    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.4869    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -2.1219    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.6513    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.4862    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -2.7106    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.7784    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.5472    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.9831   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.5541    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    2.0738   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    0.5444   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    2.2608   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.8211   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.0173   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.1516   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2164   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    2.6023    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    1.9211   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.0580    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628    1.2850    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -1.2937    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331   -0.2487    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.3620    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  1
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.129   4.573   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.637   5.479   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.121   5.750   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5   14                                                  
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   25                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0006765
HETATM    1  C1  UNL     1       2.138   2.609  -1.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.408   1.326  -0.708  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.410   0.506  -0.196  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.084   0.945  -0.135  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.934   0.167   0.364  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.616  -1.096   0.819  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.686  -1.531   0.761  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.739  -0.752   0.255  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.958  -1.324   0.268  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.215  -0.975  -0.100  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.839  -1.848  -0.997  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.942  -1.167  -1.508  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.590  -1.937  -2.608  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.117  -3.046  -2.947  1.00  0.00           O  
HETATM   15  O5  UNL     1       7.709  -1.424  -3.248  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.981  -0.919  -0.446  1.00  0.00           C  
HETATM   17  O6  UNL     1       7.914  -0.009  -0.924  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.392  -0.378   0.833  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.301  -0.714   1.863  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.098  -1.047   1.163  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.414  -0.350   2.155  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.688  -2.003   1.380  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.789  -1.133   1.979  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.322  -0.301   0.864  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.286   0.718   0.384  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.767   1.266  -0.915  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.098   1.942  -0.722  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.090   0.972  -0.188  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.364  -0.174  -1.127  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.389   1.554   0.243  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.360   1.500  -0.769  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.880   0.631   1.354  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.699  -0.269   1.700  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.546   0.468   1.158  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.470   2.555  -2.053  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.117   3.099  -1.402  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.638   3.169  -0.338  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.129   1.946  -0.503  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.882  -2.547   1.138  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.258   0.042  -0.519  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.655  -0.160  -1.912  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.645  -0.462  -3.574  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.440  -1.906  -0.188  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.747  -0.446  -1.251  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.238   0.713   0.815  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.902  -0.487   2.741  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.225  -2.122   1.403  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.809  -0.651   3.030  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.142  -2.486   0.481  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.270  -2.711   2.098  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.587  -1.778   2.355  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.311  -0.547   2.794  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.477  -0.983  -0.016  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.337   1.554   1.136  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.042   2.074  -1.223  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.786   0.544  -1.735  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.459   2.261  -1.742  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.030   2.821  -0.084  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.379  -0.017  -1.597  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.412  -1.152  -0.638  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.661  -0.216  -1.984  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.327   2.602   0.572  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.047   1.921  -1.604  1.00  0.00           H  
HETATM   64  H30 UNL     1      -7.762   0.058   1.063  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.163   1.285   2.200  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.826  -1.294   1.358  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.633  -0.249   2.827  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.354   1.362   1.770  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   38
CONECT    5    6    6   25
CONECT    6    7   22
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10
CONECT   10   11   20   40
CONECT   11   12
CONECT   12   13   16   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   34   53
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   29   30   34
CONECT   29   59   60   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   64   65
CONECT   33   34   66   67
CONECT   34   68
END

HMDB0006765
     RDKit          3D
2-Methoxy-estradiol-17b 3-glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
    2.1381    2.6085   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.3261   -0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.5065   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.9454   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.1667    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.0964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.5315    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7518    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.3238    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.9751   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8388   -1.8478   -0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -1.1666   -1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5904   -1.9366   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -3.0458   -2.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -1.4244   -3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -0.9188   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9143   -0.0092   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.3779    0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3008   -0.7139    1.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.0473    1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4135   -0.3504    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -2.0031    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.1327    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.3007    0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    0.7182    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7673    1.2664   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    1.9421   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    0.9724   -0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3636   -0.1735   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    1.5539    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3600    1.4997   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.6311    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.2692    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    0.4682    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703    2.5551   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    3.0985   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.1687   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.9465   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.5474    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    0.0418   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.1598   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -0.4623   -3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -1.9064   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -0.4457   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.7127    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.4869    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -2.1219    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.6513    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.4862    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -2.7106    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.7784    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.5472    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.9831   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.5541    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    2.0738   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    0.5444   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    2.2608   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.8211   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.0173   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.1516   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2164   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    2.6023    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    1.9211   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.0580    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628    1.2850    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -1.2937    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331   -0.2487    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.3620    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  1
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	ChEBI
2-MeOE2 3g	ChEBI
2-Methoxy-17beta-estradiol 3-beta-D-glucuronide	ChEBI
2-Methoxy-17beta-estradiol 3-beta-glucuronide	ChEBI
2-Methoxy-17beta-estradiol 3-glucosiduronic acid	ChEBI
2-Methoxy-17beta-estradiol 3-glucuronide	ChEBI
2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronic acid)	ChEBI
2-Methoxy-17beta-estradiol 3-O-glucuronide	ChEBI
2-Methoxy-estradiol-17beta 3-glucuronide	ChEBI
2-Methoxyestradiol 3-glucuronide	ChEBI
(17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronate	Generator
(17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acid	Generator
(17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate	Generator
(17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate	Generator
(17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid	Generator
2-Methoxy-17b-estradiol 3-b-D-glucuronide	Generator
2-Methoxy-17β-estradiol 3-β-D-glucuronide	Generator
2-Methoxy-17b-estradiol 3-b-glucuronide	Generator
2-Methoxy-17β-estradiol 3-β-glucuronide	Generator
2-Methoxy-17b-estradiol 3-glucosiduronate	Generator
2-Methoxy-17b-estradiol 3-glucosiduronic acid	Generator
2-Methoxy-17beta-estradiol 3-glucosiduronate	Generator
2-Methoxy-17β-estradiol 3-glucosiduronate	Generator
2-Methoxy-17β-estradiol 3-glucosiduronic acid	Generator
2-Methoxy-17b-estradiol 3-glucuronide	Generator
2-Methoxy-17β-estradiol 3-glucuronide	Generator
2-Methoxy-17b-estradiol 3-O-(b-D-glucuronate)	Generator
2-Methoxy-17b-estradiol 3-O-(b-D-glucuronic acid)	Generator
2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronate)	Generator
2-Methoxy-17β-estradiol 3-O-(β-D-glucuronate)	Generator
2-Methoxy-17β-estradiol 3-O-(β-D-glucuronic acid)	Generator
2-Methoxy-17b-estradiol 3-O-glucuronide	Generator
2-Methoxy-17β-estradiol 3-O-glucuronide	Generator
2-Methoxy-estradiol-17β 3-glucuronide	Generator
2-Methoxy-estradiol-17b 3-glucuronide	Generator

Chemical Formula

C₂₅H₃₄O₉

Average Molecular Weight

478.5321

Monoisotopic Molecular Weight

478.220282686

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1

InChI Identifier

InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

InChI Key

LLCPFVIBUZJITJ-GVEMAFOVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Hydroxysteroid
17-hydroxysteroid
Estrane-skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:36491 )
C18 steroids (estrogens) and derivatives (C11131 )
Glucuronides (C11131 )
Glucuronides (LMST05010009 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0006765)

Cellular substructure

Organ

Liver (HMDB: HMDB0006765)
Kidney (HMDB: HMDB0006765)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006765)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0006765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006765)

Source

Endogenous

Endogenous (HMDB: HMDB0006765)

Animal

Animal (HMDB: HMDB0006765)

Exogenous

Food

Food (HMDB: HMDB0006765)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006765)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006765)

Lipid metabolism pathway (HMDB: HMDB0006765)

Cellular process

Cell signaling (HMDB: HMDB0006765)

Biochemical process

Lipid transport (HMDB: HMDB0006765)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006765)

Molecular messenger

Signaling molecule (HMDB: HMDB0006765)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006765)

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	0.37 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.64	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.38 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.48	30932474
DeepCCS	[M-H]-	213.659	30932474
DeepCCS	[M-2H]-	247.694	30932474
DeepCCS	[M+Na]+	221.634	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.87 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2116.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	427.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	483.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	269.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	865.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1403.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	383.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	142.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-estradiol-17b 3-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1	4442.9	Standard polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1	3970.4	Standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1	4196.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3939.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3951.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3949.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3909.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3945.3	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3894.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3870.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3917.4	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3923.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3908.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3881.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3915.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3920.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3895.4	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3914.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3881.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3874.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3890.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3877.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3908.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3902.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3902.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3886.4	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3866.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3899.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3894.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3891.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3894.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3905.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,4TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3898.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3908.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4173.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4189.5	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4184.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4168.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4173.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4369.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4347.4	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4369.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4375.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4362.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4368.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4372.7	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4381.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4378.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4377.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4552.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4566.1	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[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[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4576.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4552.9	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[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[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4552.6	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4555.8	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4562.2	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[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[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4557.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4548.0	Semi standard non polar	33892256
2-Methoxy-estradiol-17b 3-glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[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)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4558.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-6105900000-f560fb4546aa790fff90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00c0-2231119000-4dea848130a2577fe366	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Positive-QTOF	splash10-0imr-0164900000-fabd55aec7273f827637	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Positive-QTOF	splash10-0f79-0294100000-acfd0524da9cd46f0019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Positive-QTOF	splash10-000i-1491000000-7d67c6cbf806a0d2f958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Negative-QTOF	splash10-0fc0-1213900000-32e439e20e04c6dd976c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Negative-QTOF	splash10-0ue9-3498700000-227778cad1a9cef31679	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Negative-QTOF	splash10-0f79-4194000000-dfbc4d875d8d54d60ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Positive-QTOF	splash10-0imi-0002900000-00c8660faed36fa95040	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Positive-QTOF	splash10-0udr-0269700000-f97f9cc83edda570bd02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Positive-QTOF	splash10-057i-4911200000-1e8ef60d4e035058d232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 10V, Negative-QTOF	splash10-004i-0100900000-6f0ac8783f6b503597a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 20V, Negative-QTOF	splash10-0zfr-3259500000-2bbfbe0abd28fb90b1d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-estradiol-17b 3-glucuronide 40V, Negative-QTOF	splash10-0hj9-2094200000-15d055bb234534318fb9	2021-09-23	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

FDB024068

KNApSAcK ID

Not Available

Chemspider ID

391375

KEGG Compound ID

C11131

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443076

PDB ID

Not Available

ChEBI ID

36491

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 22 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

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:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. 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

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

2-Methoxyestradiol + Uridine diphosphate glucuronic acid → 2-Methoxy-estradiol-17b 3-glucuronide + Uridine 5'-diphosphate	details

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Showing metabocard for 2-Methoxy-estradiol-17b 3-glucuronide (HMDB0006765)

MOL for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

3D MOL for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

3D SDF for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

3D-SDF for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

PDB for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

3D PDB for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

SMILES for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

INCHI for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

Structure for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

3D Structure for HMDB0006765 (2-Methoxy-estradiol-17b 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions