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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:31:36 UTC

Update Date

2021-09-14 15:40:22 UTC

HMDB ID

HMDB0010358

Secondary Accession Numbers

HMDB10358

Metabolite Identification

Common Name

17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)

Description

17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) is a natural human metabolite of 17beta-estradiol 3-sulfate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02241200522D          

 39 43  0  0  1  0            999 V2000
    8.9806   -7.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1798   -4.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934   -8.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -7.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654   -8.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959   -6.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1428   -5.5476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1428   -6.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4283   -6.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9234   -5.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7138   -6.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9234   -6.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4283   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4049   -5.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7138   -5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4415   -7.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1428   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631   -6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7007   -8.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   -7.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984   -6.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848   -8.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164   -6.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2170   -7.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4334   -5.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712   -7.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2423   -3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6548   -5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4173   -3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0048   -4.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4173   -5.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548   -4.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2423   -5.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4798   -4.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2423   -6.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4798   -5.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 10  2  1  1  0  0  0
  3 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  1  0  0  0
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 11 18  1  0  0  0  0
 11 27  1  6  0  0  0
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 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 31 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 32  2  1  1  0  0  0
 35 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 29 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39 30  2  0  0  0  0
M  END

HMDB0010358
     RDKit          3D
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4459    0.9992   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.2936   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0212   -0.0775    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.3523    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4774    0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    0.1078   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.2932    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.7321    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.0254   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.4732   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670    0.9775    0.0365 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0125    0.6151   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768    2.0603    1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -0.3802    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.1763   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6041   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3819   -1.3649   -0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0507   -0.5596    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3257   -0.4343    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0776    0.2374    2.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0341   -0.5691    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    1.2824    2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3211    2.3464    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9276    0.2365    2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.6062   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.8458   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.5889   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4798    1.4366    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4079   -0.7895   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.2559   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.6642   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.4168   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0437    0.7823    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.4835    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    1.7193    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0467    1.6670    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.5969    3.6286 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
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  6  7  2  0
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 35 67  1  6
 36 68  1  0
M  END


  Mrv0541 02241200522D          

 39 43  0  0  1  0            999 V2000
    8.9806   -7.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1798   -4.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934   -8.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -7.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654   -8.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959   -6.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4283   -6.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9234   -5.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7138   -6.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.6548   -4.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4798   -4.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2423   -6.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4798   -5.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  1  0  0  0
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 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 31 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 32  2  1  1  0  0  0
 35 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 29 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010358

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

> <INCHI_KEY>
VRMSCBRLZUCJBX-QXYWQCSFSA-N

> <FORMULA>
C24H32O11S

> <MOLECULAR_WEIGHT>
528.569

> <EXACT_MASS>
528.166532556

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.252132805695204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.1555711541923268

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.627462206078711

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.746081858354322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639547

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
122.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010358
     RDKit          3D
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4459    0.9992   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.2936   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0212   -0.0775    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.3523    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4774    0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    0.1078   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.2932    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.7321    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.0254   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.4732   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670    0.9775    0.0365 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0125    0.6151   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768    2.0603    1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -0.3802    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.1763   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6041   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -1.8995   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -1.7367   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.7747   -1.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3819   -1.3649   -0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3668   -1.8121   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -1.3895   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.8845   -0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7941    0.0928   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.2133    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9799   -0.2319    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -0.5596    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3257   -0.4343    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453   -0.6778    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3566   -0.0309   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776    0.2374    2.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0341   -0.5691    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    1.2824    2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3211    2.3464    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.7894    1.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9276    0.2365    2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.6062   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.8458   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.5889   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.7475    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.9872    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.4366    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.2480    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -1.4626    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.8581    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    2.6707    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.1385    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.7895   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.2559   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.6642   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.4168   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -2.7570   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1756   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.1701   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.3648   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.9236   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -2.2929   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.5818   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.7244    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -1.2200    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -1.6245    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865   -0.7237   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.7823    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.4835    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    1.7193    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.9861    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.6670    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.5969    3.6286 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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 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  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 20  2  1  0
 35 25  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  8 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  6
 20 54  1  1
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  1
 25 60  1  1
 27 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  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  S   UNK     0      16.764 -14.281   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      28.336  -8.423   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.094 -15.056   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.433 -13.506   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.989 -15.612   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.539 -12.950   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.400 -10.356   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.400 -11.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.066 -12.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.857  -9.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.732 -11.896   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.857 -12.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.066  -9.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.756 -11.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.732 -10.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.091 -14.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.400  -8.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.331 -12.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.708 -15.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.319 -14.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.904 -11.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.878 -15.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.444 -12.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.431 -14.291   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      26.538 -13.197   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      25.076 -11.001   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      23.840 -13.166   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      29.876  -5.755   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      32.186  -7.089   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.956 -11.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.646  -7.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.876  -8.423   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.646  -9.756   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      32.956  -8.423   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.186  -9.756   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.496  -8.423   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      32.956  -5.755   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.186 -12.424   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.496 -11.090   0.000  0.00  0.00           O+0
CONECT    1    3    4    5    6                                             
CONECT    2   10   32                                                       
CONECT    3    1   24                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    8   10   13   17                                             
CONECT    8    7    9   12   25                                             
CONECT    9    8   11   16   26                                             
CONECT   10    2    7   14                                                  
CONECT   11    9   15   18   27                                             
CONECT   12    8   14                                                       
CONECT   13    7   15                                                       
CONECT   14   10   12                                                       
CONECT   15   11   13                                                       
CONECT   16    9   19                                                       
CONECT   17    7                                                            
CONECT   18   11   20   21                                                  
CONECT   19   16   20                                                       
CONECT   20   18   19   22                                                  
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24    3   22   23                                                  
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   31                                                            
CONECT   29   31   34   37                                                  
CONECT   30   35   38   39                                                  
CONECT   31   28   29   32                                                  
CONECT   32    2   31   33                                                  
CONECT   33   32   35                                                       
CONECT   34   29   35   36                                                  
CONECT   35   30   33   34                                                  
CONECT   36   34                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0010358
HETATM    1  C1  UNL     1      -0.446   0.999  -1.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.483  -0.294  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.021  -0.077   1.016  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.446   0.352   0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.334  -0.477   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.653   0.108  -0.109  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.097   1.293   0.410  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.368   1.732   0.103  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.230   1.025  -0.715  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.510   1.473  -1.020  1.00  0.00           O  
HETATM   11  S1  UNL     1       8.767   0.978   0.037  1.00  0.00           S  
HETATM   12  O2  UNL     1      10.012   0.615  -0.756  1.00  0.00           O  
HETATM   13  O3  UNL     1       9.077   2.060   1.033  1.00  0.00           O  
HETATM   14  O4  UNL     1       8.291  -0.380   0.916  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.773  -0.176  -1.237  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.510  -0.604  -0.927  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.957  -1.899  -1.464  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.569  -1.737  -1.990  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.720  -0.775  -1.235  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.382  -1.365  -0.990  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.367  -1.812  -2.185  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.811  -1.390  -1.939  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.841  -0.885  -0.487  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.794   0.093  -0.339  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.771  -0.213   0.631  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.980  -0.232   0.007  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.051  -0.560   0.817  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.326  -0.434   0.071  1.00  0.00           C  
HETATM   29  O7  UNL     1      -8.445  -0.678   0.588  1.00  0.00           O  
HETATM   30  O8  UNL     1      -7.357  -0.031  -1.275  1.00  0.00           O  
HETATM   31  C22 UNL     1      -6.078   0.237   2.097  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.034  -0.569   3.229  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.986   1.282   2.131  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.321   2.346   1.270  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.643   0.789   1.729  1.00  0.00           C  
HETATM   36  O11 UNL     1      -2.928   0.236   2.801  1.00  0.00           O  
HETATM   37  H1  UNL     1       0.440   1.606  -0.961  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.545   0.846  -2.222  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.335   1.589  -0.819  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.554   0.747   1.524  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.075  -0.987   1.648  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.480   1.437   0.785  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.835   0.248   2.050  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.479  -1.463   0.622  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.460   1.858   1.040  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.759   2.671   0.496  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.864  -0.139   1.772  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.408  -0.789  -1.896  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.616  -2.256  -2.298  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.034  -2.664  -0.669  1.00  0.00           H  
HETATM   51  H15 UNL     1       2.660  -1.417  -3.070  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.110  -2.757  -2.049  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.686   0.176  -1.802  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.502  -2.170  -0.207  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.027  -1.365  -3.120  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.278  -2.924  -2.268  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.431  -2.293  -2.052  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.033  -0.582  -2.637  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.034  -1.724   0.203  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.467  -1.220   1.019  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.940  -1.625   1.099  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.986  -0.724  -1.942  1.00  0.00           H  
HETATM   63  H27 UNL     1      -7.044   0.782   2.121  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.331  -1.484   2.989  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.959   1.719   3.147  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.994   1.986   0.615  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.047   1.667   1.401  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.366   0.597   3.629  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   20   23
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   19   44
CONECT    6    7    7   16
CONECT    7    8   45
CONECT    8    9    9   46
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   47
CONECT   15   16   16   48
CONECT   16   17
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53
CONECT   20   21   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   59
CONECT   24   25
CONECT   25   26   35   60
CONECT   26   27
CONECT   27   28   31   61
CONECT   28   29   29   30
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   67
CONECT   36   68
END

HMDB0010358
     RDKit          3D
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4459    0.9992   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.2936   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0212   -0.0775    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.3523    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4774    0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    0.1078   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.2932    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.7321    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.0254   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.4732   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670    0.9775    0.0365 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0125    0.6151   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768    2.0603    1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -0.3802    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.1763   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.6041   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -1.8995   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -1.7367   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.7747   -1.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3819   -1.3649   -0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3668   -1.8121   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -1.3895   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.8845   -0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7941    0.0928   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.2133    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9799   -0.2319    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -0.5596    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3257   -0.4343    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453   -0.6778    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3566   -0.0309   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776    0.2374    2.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0341   -0.5691    3.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    1.2824    2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3211    2.3464    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.7894    1.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9276    0.2365    2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.6062   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.8458   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.5889   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.7475    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.9872    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.4366    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.2480    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -1.4626    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.8581    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    2.6707    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.1385    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.7895   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.2559   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.6642   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.4168   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -2.7570   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1756   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.1701   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.3648   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.9236   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -2.2929   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.5818   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.7244    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -1.2200    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -1.6245    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865   -0.7237   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.7823    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.4835    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    1.7193    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.9861    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.6670    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.5969    3.6286 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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 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  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 20  2  1  0
 35 25  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  8 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  6
 20 54  1  1
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  1
 25 60  1  1
 27 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estradiol 17beta-glucuronide 3-sulfate	Kegg
Estradiol 17b-glucuronide 3-sulfate	Generator
Estradiol 17b-glucuronide 3-sulfuric acid	Generator
Estradiol 17b-glucuronide 3-sulphate	Generator
Estradiol 17b-glucuronide 3-sulphuric acid	Generator
Estradiol 17beta-glucuronide 3-sulfuric acid	Generator
Estradiol 17beta-glucuronide 3-sulphate	Generator
Estradiol 17beta-glucuronide 3-sulphuric acid	Generator
Estradiol 17β-glucuronide 3-sulfate	Generator
Estradiol 17β-glucuronide 3-sulfuric acid	Generator
Estradiol 17β-glucuronide 3-sulphate	Generator
Estradiol 17β-glucuronide 3-sulphuric acid	Generator
17-b-Estradiol 3-sulfate-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulfuric acid-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulphate-17-(b-D-glucuronide)	Generator
17-b-Estradiol 3-sulphuric acid-17-(b-D-glucuronide)	Generator
17-beta-Estradiol 3-sulfuric acid-17-(beta-D-glucuronide)	Generator
17-beta-Estradiol 3-sulphate-17-(beta-D-glucuronide)	Generator
17-beta-Estradiol 3-sulphuric acid-17-(beta-D-glucuronide)	Generator
17-Β-estradiol 3-sulfate-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulfuric acid-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulphate-17-(β-D-glucuronide)	Generator
17-Β-estradiol 3-sulphuric acid-17-(β-D-glucuronide)	Generator
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronoside)	HMDB
17beta-Estradiol 3-sulfate-17-(beta-delta-glucuronoside)	HMDB
17beta-Estradiol 3-sulphate-17-(beta-D-glucuronoside)	HMDB
17beta-Estradiol 3-sulphate-17-(beta-delta-glucuronoside)	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronoside	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronide	HMDB
Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronoside	HMDB

Chemical Formula

C₂₄H₃₂O₁₁S

Average Molecular Weight

528.569

Monoisotopic Molecular Weight

528.166532556

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3

InChI Identifier

InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

InChI Key

VRMSCBRLZUCJBX-QXYWQCSFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically 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

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Sulfated steroid skeleton
Estrane-skeleton
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Arylsulfate
Tetralin
Beta-hydroxy acid
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Monosaccharide
Oxane
Benzenoid
Pyran
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Carboxylic acid
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:792 )
steroid glucosiduronic acid (CHEBI:792 )
sulfates (C11289 )
C18 steroids (estrogens) and derivatives (C11289 )
Glucuronides (C11289 )
Glucuronides (LMST05010035 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010358)

Cellular substructure

Organ

Liver (HMDB: HMDB0010358)
Kidney (HMDB: HMDB0010358)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010358)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0010358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010358)

Source

Endogenous

Endogenous (HMDB: HMDB0010358)

Animal

Animal (HMDB: HMDB0010358)

Exogenous

Food

Food (HMDB: HMDB0010358)

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: HMDB0010358)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010358)

Lipid metabolism pathway (HMDB: HMDB0010358)

Cellular process

Cell signaling (HMDB: HMDB0010358)

Biochemical process

Lipid transport (HMDB: HMDB0010358)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010358)

Molecular messenger

Signaling molecule (HMDB: HMDB0010358)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010358)

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	1.25 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.18 m³·mol⁻¹	ChemAxon
Polarizability	53.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	255.658	30932474
DeepCCS	[M+Na]+	229.678	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	211.5	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.	5.32 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6633 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2363.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	493.5 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	602.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	205.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1033.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	523.5 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	1630.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	185.1 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	143.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	5336.1	Standard polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	4087.2	Standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	4362.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4293.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4273.0	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4275.6	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4252.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4306.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4226.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4214.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4210.6	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4216.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4248.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4198.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4218.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4245.2	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4204.7	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4243.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4187.3	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4184.7	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4204.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4195.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4188.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4187.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4186.3	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4185.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4168.2	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4189.7	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),4TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4190.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),4TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4160.0	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),4TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4175.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),4TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4186.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),4TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4166.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),5TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4170.2	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),5TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4689.7	Standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),5TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[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	4988.5	Standard polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@H]1O	4543.3	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@@H]1O	4532.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@]12C	4527.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4544.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12	4547.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4753.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4721.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4709.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4704.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@H]1O	4717.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4715.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4704.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@@H]1O	4707.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4734.3	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@]12C	4714.2	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4924.1	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4895.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4897.9	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4898.8	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4887.7	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4862.5	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4860.2	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4890.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4872.4	Semi standard non polar	33892256
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4856.0	Semi standard non polar	33892256

Spectra

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

FDB027510

KNApSAcK ID

Not Available

Chemspider ID

4445182

KEGG Compound ID

C11289

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281895

PDB ID

Not Available

ChEBI ID

792

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

Enzymes

Enzyme Details

1. 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

2. 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

3. 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

4. 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

5. 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

6. UDP-glucuronosyltransferase 1-6

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:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Enzyme Details

7. UDP-glucuronosyltransferase 2B11

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:: UGT2B11
Uniprot ID:: O75310
Molecular weight:: 61037.8

Enzyme Details

8. Beta-glucuronidase

General function:: Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:: Plays an important role in the degradation of dermatan and keratan sulfates.
Gene Name:: GUSB
Uniprot ID:: P08236
Molecular weight:: 74731.46

Showing metabocard for 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) (HMDB0010358)

MOL for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

3D MOL for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

3D SDF for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

3D-SDF for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

PDB for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

3D PDB for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

SMILES for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

INCHI for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

Structure for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

3D Structure for HMDB0010358 (17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes