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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 16:51:18 UTC

Update Date

2021-09-14 15:40:16 UTC

HMDB ID

HMDB0010322

Secondary Accession Numbers

HMDB10322

Metabolite Identification

Common Name

17-alpha-Estradiol-3-glucuronide

Description

17-alpha-estradiol-3-glucuronide is a natural human metabolite of 17alpha-estradiol 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 02241200502D          

 32 36  0  0  1  0            999 V2000
   21.7893   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031   -6.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3095   -5.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -4.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7524   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0379   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   -6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8081   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0261   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   -6.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903   -6.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -5.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8805   -5.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1645   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1613   -6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4453   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 26  1  0  0  0  0
 27  2  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END

HMDB0010322
     RDKit          3D
17-alpha-Estradiol-3-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.9802    0.1583   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4231   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1308    1.5387   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    1.4325   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0984    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.1326    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.4534    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.2477    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.5592   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.7995   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.2944   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1694    0.3745   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.2138   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9108    1.8944   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.6319   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.8143   -1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.5843    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8452    1.5019    1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.6958    1.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2897   -1.6135    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.3854    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083   -2.2922    0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.1560   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.9394   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.6454   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.2177   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.0622   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.8501    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.9346    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.4261    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.7639    1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0542   -0.1607    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.5837   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435    1.1296   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.1508   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    2.4658    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.7861   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.1650    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.7380   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.0572    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.0897    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.7625    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    0.3580    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    2.0270   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    3.6918   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    0.4173    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    1.0531    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.5640    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.6665    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.9168   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.7728    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.8042   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.4930   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.7242   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -2.0133   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.2459   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.9649    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -1.7014   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -1.1623    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.6983    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.1861    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661    0.3394    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    1.7972    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.4202    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 19 48  1  1
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  1
 32 64  1  0
M  END


  Mrv0541 02241200502D          

 32 36  0  0  1  0            999 V2000
   21.7893   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031   -6.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3095   -5.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -4.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7524   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0379   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   -6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8081   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0261   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   -6.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903   -6.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -5.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8805   -5.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1645   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1613   -6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4453   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 26  1  0  0  0  0
 27  2  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010322

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1

> <INCHI_KEY>
MUOHJTRCBBDUOW-RNFKDHMMSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.500638667901825

> <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-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7977077730000004

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300353589700958

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838739528848581

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
111.91649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010322
     RDKit          3D
17-alpha-Estradiol-3-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.9802    0.1583   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4231   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1308    1.5387   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    1.4325   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0984    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.1326    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.4534    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.2477    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.5592   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.7995   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.2944   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1694    0.3745   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.2138   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9108    1.8944   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.6319   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.8143   -1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.5843    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8452    1.5019    1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.6958    1.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2897   -1.6135    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.3854    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083   -2.2922    0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.1560   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.9394   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.6454   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.2177   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.0622   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.8501    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.9346    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.4261    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.7639    1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0542   -0.1607    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.5837   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435    1.1296   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.1508   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    2.4658    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.7861   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.1650    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.7380   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.0572    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.0897    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.7625    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    0.3580    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    2.0270   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    3.6918   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    0.4173    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    1.0531    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.5640    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.6665    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.9168   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.7728    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.8042   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.4930   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.7242   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -2.0133   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.2459   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.9649    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -1.7014   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -1.1623    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.6983    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.1861    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661    0.3394    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    1.7972    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.4202    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 19 48  1  1
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  1
 32 64  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      40.673  -6.026   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.432 -12.659   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.765 -12.649   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.444  -9.580   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.783  -8.029   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.110  -9.559   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.092 -14.179   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.767 -11.864   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      38.738  -7.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.738  -9.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.404 -10.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.071  -9.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.195  -7.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.404  -7.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.195  -9.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.071  -7.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.094  -8.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.429 -11.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.738  -6.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.669 -10.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.046 -12.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.657 -11.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.242  -9.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.216 -12.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.782 -10.224   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.769 -11.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.102 -11.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.108 -10.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.777  -9.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.440 -10.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.434 -11.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.098 -12.639   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   26   27                                                       
CONECT    3   27   31                                                       
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   32                                                            
CONECT    8   32                                                            
CONECT    9   10   13   14   19                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   16   20                                                  
CONECT   13    1    9   17                                                  
CONECT   14    9   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   13   15                                                       
CONECT   18   11   21                                                       
CONECT   19    9                                                            
CONECT   20   12   22   23                                                  
CONECT   21   18   22                                                       
CONECT   22   20   21   24                                                  
CONECT   23   20   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26    2   24   25                                                  
CONECT   27    2    3   28                                                  
CONECT   28    4   27   29                                                  
CONECT   29    5   28   30                                                  
CONECT   30    6   29   31                                                  
CONECT   31    3   30   32                                                  
CONECT   32    7    8   31                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0010322
HETATM    1  C1  UNL     1      -5.980   0.158  -1.285  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.043   0.423  -0.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.131   1.539  -0.369  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.722   1.432  -0.002  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.230   0.098   0.460  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.808  -0.133   0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.226   0.453   0.783  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.569   0.248   0.448  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.912  -0.559  -0.605  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.194  -0.800  -0.982  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.318  -0.294  -0.394  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.169   0.374  -1.297  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.968   1.214  -0.585  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.911   1.894  -1.500  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.858   1.632  -2.724  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.857   2.814  -1.078  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.756   0.584   0.515  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.845   1.502   1.565  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.238  -0.696   1.036  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.290  -1.614   1.264  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.232  -1.385   0.182  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.508  -2.292   0.942  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.875  -1.156  -1.315  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.431  -0.939  -0.967  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.453  -1.645  -1.818  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.846  -1.218  -1.498  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.027  -1.062  -0.027  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.460  -0.850   0.362  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.608  -0.935   1.868  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.182   0.426   2.266  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.004   0.764   1.055  1.00  0.00           C  
HETATM   32  O8  UNL     1      -7.054  -0.161   0.955  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.545  -0.584  -1.975  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.043   1.130  -1.830  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.975  -0.151  -0.968  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.562   2.466   0.118  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.201   1.786  -1.471  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.443   2.165   0.815  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.037   1.738  -0.851  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.249   0.057   1.588  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.010   1.090   1.611  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.304   0.763   1.069  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.085   0.358   0.455  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.310   2.027  -0.164  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.520   3.692  -0.718  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.817   0.417   0.173  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.784   1.053   2.451  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.769  -0.564   2.056  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.875  -1.666   0.450  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.762  -1.917  -0.631  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.852  -1.773   1.464  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.149  -1.804  -2.161  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.219  -1.493  -2.889  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.360  -2.724  -1.539  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.536  -2.013  -1.846  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.030  -0.246  -1.977  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.673  -1.965   0.548  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.043  -1.701  -0.054  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.676  -1.162   2.388  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.355  -1.698   2.178  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.404   1.186   2.396  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.866   0.339   3.130  1.00  0.00           H  
HETATM   63  H31 UNL     1      -6.344   1.797   1.006  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.424  -0.420   1.819  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   28   31
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   27   40
CONECT    6    7    7   24
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   43
CONECT   12   13
CONECT   13   14   17   44
CONECT   14   15   15   16
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   25
CONECT   25   26   53   54
CONECT   26   27   55   56
CONECT   27   28   57
CONECT   28   29   58
CONECT   29   30   59   60
CONECT   30   31   61   62
CONECT   31   32   63
CONECT   32   64
END

HMDB0010322
     RDKit          3D
17-alpha-Estradiol-3-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.9802    0.1583   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4231   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1308    1.5387   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    1.4325   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0984    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.1326    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.4534    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.2477    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.5592   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.7995   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.2944   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1694    0.3745   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.2138   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9108    1.8944   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.6319   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.8143   -1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.5843    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8452    1.5019    1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.6958    1.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2897   -1.6135    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.3854    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083   -2.2922    0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.1560   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.9394   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.6454   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.2177   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.0622   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.8501    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.9346    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.4261    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.7639    1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0542   -0.1607    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -0.5837   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435    1.1296   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.1508   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    2.4658    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.7861   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.1650    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.7380   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.0572    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.0897    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.7625    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    0.3580    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    2.0270   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    3.6918   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    0.4173    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    1.0531    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.5640    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.6665    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.9168   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.7728    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.8042   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.4930   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.7242   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -2.0133   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.2459   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.9649    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -1.7014   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -1.1623    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.6983    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.1861    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661    0.3394    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    1.7972    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.4202    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 19 48  1  1
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  1
 32 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-a-Estradiol-3-glucuronide	Generator
17-Α-estradiol-3-glucuronide	Generator

Chemical Formula

C₂₄H₃₂O₈

Average Molecular Weight

448.5061

Monoisotopic Molecular Weight

448.209718

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O

InChI Identifier

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.35 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.92 m³·mol⁻¹	ChemAxon
Polarizability	47.5 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
DarkChem	[M+H]+	199.748	31661259
DarkChem	[M-H]-	200.35	31661259
DeepCCS	[M-2H]-	240.553	30932474
DeepCCS	[M+Na]+	214.883	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-alpha-Estradiol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O	3890.5	Standard polar	33892256
17-alpha-Estradiol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O	3886.4	Standard non polar	33892256
17-alpha-Estradiol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O	4106.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-alpha-Estradiol-3-glucuronide,1TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3935.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3952.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3939.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3879.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3897.9	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3907.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #10	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3856.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3963.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3960.9	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3904.4	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3907.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3967.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #7	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3915.4	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #8	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3908.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TMS,isomer #9	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3908.1	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O	3949.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #10	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3899.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3946.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3892.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	4011.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3952.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3948.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #7	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3964.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #8	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3884.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TMS,isomer #9	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3957.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,4TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O	3990.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,4TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3928.8	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,4TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3925.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,4TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3991.5	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,4TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3944.9	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,5TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1CC[C@@H]2O[Si](C)(C)C	3963.9	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@H]1O	4168.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)O[C@H](C(=O)O)[C@H]1O	4192.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4178.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	4159.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@@]21C	4147.9	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4378.4	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4330.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4354.6	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4389.2	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4392.8	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C	4401.4	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4383.8	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4389.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3CC[C@@]21C	4368.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4386.1	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4543.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4550.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4600.3	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4588.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4561.7	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3CC[C@@]21C	4568.4	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4600.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4596.0	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4571.1	Semi standard non polar	33892256
17-alpha-Estradiol-3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4550.3	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 - 17-alpha-Estradiol-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o0-8117900000-9189a21b6ed1ceada138	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-alpha-Estradiol-3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-3241239000-0a4cbe77c8114e3caf5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-alpha-Estradiol-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 - 17-alpha-Estradiol-3-glucuronide 10V, Positive-QTOF	splash10-05aj-0190800000-0169a74c505ba35b8d52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 20V, Positive-QTOF	splash10-0ab9-0190100000-ee17d0e62db863115f15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 40V, Positive-QTOF	splash10-0ab9-1790000000-cfbd3a992d3d5f84b746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 10V, Negative-QTOF	splash10-0fdk-1251900000-1ec925ccac5515788fc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 20V, Negative-QTOF	splash10-0fk9-1291200000-d4d7a6e72daa5a090ad5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 40V, Negative-QTOF	splash10-00di-3190000000-957b40de6016e046a6e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 10V, Negative-QTOF	splash10-0002-0100900000-a0e0dbeb919a7e012424	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 20V, Negative-QTOF	splash10-0fk9-1090100000-08bfe54cb02941b9ae3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 40V, Negative-QTOF	splash10-0pi0-4091200000-037a759d3377ca318db0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 10V, Positive-QTOF	splash10-052b-0070900000-542a682c3d30c4a2cbdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 20V, Positive-QTOF	splash10-053r-0246900000-e88d40de0d5b8ffb48d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-alpha-Estradiol-3-glucuronide 40V, Positive-QTOF	splash10-0c01-1952100000-ba3965e3b50510cc1509	2021-09-24	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

FDB027474

KNApSAcK ID

Not Available

Chemspider ID

60018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66651

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 21 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

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

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-8

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

Enzyme Details

10. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

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

Show all enzymes and transporters

Showing metabocard for 17-alpha-Estradiol-3-glucuronide (HMDB0010322)

MOL for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

3D MOL for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

3D SDF for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

3D-SDF for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

PDB for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

3D PDB for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

SMILES for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

INCHI for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

Structure for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

3D Structure for HMDB0010322 (17-alpha-Estradiol-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes