Hmdb loader

Showing metabocard for Estriol 3-sulfate 16-glucuronide (HMDB0010356)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (21) Show 21 proteinsXML
enzymes (21) Show 21 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-16 08:28:35 UTC
Update Date2021-09-14 15:39:03 UTC
HMDB IDHMDB0010356
Secondary Accession Numbers
  • HMDB10356
Metabolite Identification
Common NameEstriol 3-sulfate 16-glucuronide
DescriptionEstriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 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
Data?1582752818
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)


  Mrv0541 02241200522D          

 40 44  0  0  1  0            999 V2000
   12.7894   -6.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2762   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -6.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5022   -6.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6887   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -6.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3741   -7.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   -5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -4.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9516   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2371   -5.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7322   -4.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5226   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.2371   -3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -4.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

HMDB0010356
     RDKit          3D
Estriol 3-sulfate 16-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1456    2.6435    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.6999    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    1.2917    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6638    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 69  1  0
M  END
Download

3D SDF for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)


  Mrv0541 02241200522D          

 40 44  0  0  1  0            999 V2000
   12.7894   -6.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2762   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -6.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5022   -6.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6887   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -6.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2047   -5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -4.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9516   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2371   -5.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7322   -4.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2252   -5.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2183   -6.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
 21  2  1  6  0  0  0
  2 29  1  0  0  0  0
 17  3  1  1  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
 31  5  1  1  0  0  0
  6 33  1  0  0  0  0
 34  7  1  6  0  0  0
 36  8  1  1  0  0  0
  9 37  1  0  0  0  0
 10 37  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010356

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](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/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <INCHI_KEY>
ATNWFRGUDKUYOG-SUPAOECSSA-N

> <FORMULA>
C24H32O12S

> <MOLECULAR_WEIGHT>
544.569

> <EXACT_MASS>
544.161447178

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.161200301858145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.9193667850010312

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4572795845089277

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.746981599743049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346062051897775

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
123.53869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

HMDB0010356
     RDKit          3D
Estriol 3-sulfate 16-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1456    2.6435    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.6999    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    1.2917    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6638    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.3087    1.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5006   -0.5710    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.0142    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3231    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.1640    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.4087    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.4798   -0.6564 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7232    0.2742   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    0.5152    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.5411   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.7037   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.4186    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.0580   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.3088   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.0182   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    0.4101    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461    0.8533   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    1.5254   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7163    0.5250   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5582   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -0.5318   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -1.5645   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7713   -2.8174   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -3.8571   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.8079   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.2096   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7254   -1.8403    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.2866   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6364    0.9619   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.7508    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9635    0.0557    1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.2231    0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1909    3.6028    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2832    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.9054   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    3.6072    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    2.1780    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5809    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.5117    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1284    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.3105    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.6648    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.1477    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.8085   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -2.3610   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -3.1110   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -2.1298   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.9570   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.0286   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6898   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.3787    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5455   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0445   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    2.2206   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.4524   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7509    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -3.6779   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -1.5362   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -1.4435    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666    0.4642    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    1.8805   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.8428    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.7124    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.9903    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.8377   -0.4673 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  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 20  2  1  0
 34 24  1  0
 36  2  1  0
 19  5  1  0
 16  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  8 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 22 58  1  6
 24 59  1  0
 26 60  1  1
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
M  END
Download

PDB for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

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      23.874 -11.868   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      37.406  -8.713   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.445  -6.010   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      39.716 -10.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.866 -11.380   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.204 -12.643   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      37.406 -14.048   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.486 -14.048   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      42.796 -10.047   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      42.796 -12.714   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.543 -11.093   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.098 -13.199   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.649 -10.538   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      33.510  -7.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.510  -9.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.176 -10.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.967  -7.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.842  -9.483   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.967  -9.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.176  -7.173   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.866  -8.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.842  -7.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.201 -11.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.510  -6.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.441 -10.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.818 -12.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.428 -11.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.013  -9.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.176 -10.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.988 -12.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.406 -11.380   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.554 -10.208   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.541 -11.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.176 -12.714   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.486 -11.380   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.716 -12.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.026 -11.380   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      33.648 -10.784   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      32.185  -8.589   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      30.949 -10.753   0.000  0.00  0.00           H+0
CONECT    1    6   11   12   13                                             
CONECT    2   21   29                                                       
CONECT    3   17                                                            
CONECT    4   29   35                                                       
CONECT    5   31                                                            
CONECT    6    1   33                                                       
CONECT    7   34                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   37                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14   15   17   20   24                                             
CONECT   15   14   16   19   38                                             
CONECT   16   15   18   23   39                                             
CONECT   17    3   14   21                                                  
CONECT   18   16   22   25   40                                             
CONECT   19   15   21                                                       
CONECT   20   14   22                                                       
CONECT   21    2   17   19                                                  
CONECT   22   18   20                                                       
CONECT   23   16   26                                                       
CONECT   24   14                                                            
CONECT   25   18   27   28                                                  
CONECT   26   23   27                                                       
CONECT   27   25   26   30                                                  
CONECT   28   25   32                                                       
CONECT   29    2    4   31                                                  
CONECT   30   27   33                                                       
CONECT   31    5   29   34                                                  
CONECT   32   28   33                                                       
CONECT   33    6   30   32                                                  
CONECT   34    7   31   36                                                  
CONECT   35    4   36   37                                                  
CONECT   36    8   34   35                                                  
CONECT   37    9   10   35                                                  
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END
Download

3D PDB for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

COMPND    HMDB0010356
HETATM    1  C1  UNL     1       1.146   2.643   0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.093   1.700   0.890  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.386   1.292   2.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.751   0.664   2.360  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.057  -0.309   1.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.501  -0.571   1.082  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.487  -0.014   1.859  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.800  -0.323   1.576  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.169  -1.164   0.552  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.518  -1.409   0.353  1.00  0.00           O  
HETATM   11  S1  UNL     1       8.497  -0.480  -0.656  1.00  0.00           S  
HETATM   12  O2  UNL     1       7.723   0.274  -1.691  1.00  0.00           O  
HETATM   13  O3  UNL     1       9.295   0.515   0.136  1.00  0.00           O  
HETATM   14  O4  UNL     1       9.593  -1.541  -1.402  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.159  -1.704  -0.204  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.811  -1.419   0.045  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.762  -2.058  -0.830  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.482  -1.309  -0.867  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.477  -0.018  -0.061  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.061   0.410   0.092  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.646   0.853  -1.134  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.868   1.525  -0.534  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.716   0.525  -0.116  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.973   0.558  -0.671  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.212  -0.532  -1.489  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.894  -1.565  -0.879  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.771  -2.817  -1.654  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.332  -3.857  -1.241  1.00  0.00           O  
HETATM   29  O8  UNL     1      -4.035  -2.808  -2.822  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.350  -1.210  -0.630  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.725  -1.840   0.554  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.386   0.287  -0.369  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.636   0.962  -1.564  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.090   0.751   0.277  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.964   0.056   1.476  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.303   2.223   0.685  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.191   3.603   0.477  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.149   2.283   0.630  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.034   2.905  -0.670  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.018   3.607   0.956  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.344   2.178   2.939  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.382   0.581   2.686  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.459   1.512   2.476  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.793   0.128   3.348  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.623  -1.310   1.597  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.252   0.665   2.696  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.552   0.148   2.226  1.00  0.00           H  
HETATM   48  H11 UNL     1      10.291  -1.808  -0.756  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.424  -2.361  -1.007  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.589  -3.111  -0.518  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.236  -2.130  -1.844  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.615  -1.957  -0.546  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.236  -1.029  -1.921  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.094   0.690  -0.627  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.508  -0.379   0.619  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.049   1.546  -1.737  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.946  -0.045  -1.738  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.318   2.221  -1.261  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.975   1.452  -1.365  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.388  -1.751   0.111  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.656  -3.678  -3.183  1.00  0.00           H  
HETATM   62  H25 UNL     1      -7.026  -1.536  -1.418  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.529  -1.444   0.966  1.00  0.00           H  
HETATM   64  H27 UNL     1      -7.267   0.464   0.283  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.990   1.880  -1.361  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.232   1.843   0.476  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.875   0.712   2.207  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.884   1.990   1.603  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.356   3.838  -0.467  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   20   36
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   19   45
CONECT    6    7    7   16
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   48
CONECT   15   16   16   49
CONECT   16   17
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54
CONECT   20   21   55
CONECT   21   22   56   57
CONECT   22   23   36   58
CONECT   23   24
CONECT   24   25   34   59
CONECT   25   26
CONECT   26   27   30   60
CONECT   27   28   28   29
CONECT   29   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   69
END
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SMILES for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3
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INCHI for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Estriol 3-sulfuric acid 16-glucuronideGenerator
Estriol 3-sulphate 16-glucuronideGenerator
Estriol 3-sulphuric acid 16-glucuronideGenerator
Estriol 3-sulfate 16-glucuronide, (16beta,17beta)-isomerMeSH
Estriol-3-sulfate 16-glucosiduronate, (16alpha)-isomerMeSH
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-glucopyranosiduronic acidHMDB
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-glucopyranosiduronic acidHMDB
Estriol 3-sulfate 16-glucuronosideHMDB
Estriol 3-sulfate 16alpha-glucuronideHMDB
Estriol 3-sulfate 16alpha-glucuronosideHMDB
Estriol 3-sulphate 16-glucuronosideHMDB
Estriol 3-sulphate 16alpha-glucuronideHMDB
Estriol 3-sulphate 16alpha-glucuronosideHMDB
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylic acidGenerator
Estriol 3-sulfate 16-glucuronideMeSH
Chemical FormulaC24H32O12S
Average Molecular Weight544.569
Monoisotopic Molecular Weight544.161447178
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number4661-65-8
SMILES
[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](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/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
InChI KeyATNWFRGUDKUYOG-SUPAOECSSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Steroidal glycoside
  • Sulfated steroid skeleton
  • Estrane-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • 1-o-glucuronide
  • O-glucuronide
  • Phenanthrene
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Arylsulfate
  • Tetralin
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Oxane
  • Sulfuric acid monoester
  • Pyran
  • Cyclic alcohol
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.83 g/LALOGPS
logP0.01ALOGPS
logP-0.92ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area200.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity123.54 m³·mol⁻¹ChemAxon
Polarizability54.16 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-253.27830932474
DeepCCS[M+Na]+227.35430932474
AllCCS[M+H]+219.332859911
AllCCS[M+H-H2O]+218.032859911
AllCCS[M+NH4]+220.432859911
AllCCS[M+Na]+220.732859911
AllCCS[M-H]-210.732859911
AllCCS[M+Na-2H]-212.232859911
AllCCS[M+HCOO]-214.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.28 minutes32390414
Predicted by Siyang on May 30, 202212.5075 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid150.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2079.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid198.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid137.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid147.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid386.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid508.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)364.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid865.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid465.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1516.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid309.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate359.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA221.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water218.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C35608.9Standard polar33892256
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C34135.1Standard non polar33892256
Estriol 3-sulfate 16-glucuronide[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C34535.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4434.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4429.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4431.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4393.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4461.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4455.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4345.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4343.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4387.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4395.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4334.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4340.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4398.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4352.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4370.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4373.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4379.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4325.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4360.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4377.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4376.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4296.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4321.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4288.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4294.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4278.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4307.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4303.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #16C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4329.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #17C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4305.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #18C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4300.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #19C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4335.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4324.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #20C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4293.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4310.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O4300.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4303.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4310.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4298.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4318.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4311.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #1C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4282.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #10C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4268.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #11C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4271.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #12C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4261.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #13C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4251.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #14C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4267.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #15C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4277.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #2C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4272.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #3C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O4262.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #4C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4298.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #5C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O4286.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #6C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C4271.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #7C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C4280.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #8C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O4257.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #9C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C4275.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O4677.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4683.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4677.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O4676.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@@]21C4695.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O4687.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4844.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4849.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4843.7Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4829.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4849.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O4809.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@@]21C4850.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4847.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4822.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4819.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O4818.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4818.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4852.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4827.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4829.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C5027.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4937.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O5007.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4973.8Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O4946.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O5007.6Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4987.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4957.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O5034.4Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4996.3Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4973.9Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C5002.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4983.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4968.5Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4960.0Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O5015.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C5004.1Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4981.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4956.2Semi standard non polar33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4954.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-6249350000-317fea4e7b62a27fcd792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3339016000-1e8cf725fc89c11b2b942017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS ("Estriol 3-sulfate 16-glucuronide,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOFsplash10-0gdj-0009070000-daa124cbb6b8e2e3b51f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOFsplash10-0uy0-0159010000-937b11197960c05e44322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOFsplash10-0uxr-0394000000-3dec314342d2e27ab5312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOFsplash10-00kg-3306490000-5cba7d5ffaec99310c8f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOFsplash10-014j-2239510000-640e9973f8698cd53bd52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOFsplash10-015i-9258000000-7173317347e8b38f90ca2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOFsplash10-004j-0004290000-7f3c2c1fe22da320763b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOFsplash10-0faj-0249440000-79fdd3e3df637d7b9f042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOFsplash10-1010-1449000000-608a5a907f7c557f14382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOFsplash10-0006-0000090000-94647094a081d0834b7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOFsplash10-054n-6809470000-f3ab21d831082994a5422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOFsplash10-014j-4109000000-6220626ca9f4cbb35b0f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Amniotic Fluid
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Amniotic FluidDetected and Quantified0.046 +/- 0.036 uMAdult (>18 years old)Both
Ambulant pregnancy		 details
BloodDetected and Quantified0.11 +/- 0.08 uMAdult (>18 years old)Female
Ambulant pregnancy		 details
UrineDetected and Quantified0.49 +/- 0.25 umol/mmol creatinineAdult (>18 years old)Both
Ambulant pregnancy		 details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Andreolini F, Borra C, Caccamo F, Di Corcia A, Nicoletti I, Samperi R, Improta F: Estriol and its conjugates in late pregnancy determined by extraction with Carbopack B and liquid chromatography with fluorometric detection. Clin Chem. 1985 Oct;31(10):1698-702. [PubMed:2994907 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027508
KNApSAcK IDNot Available
Chemspider ID133283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEstriol sulfate glucuronide
METLIN IDNot Available
PubChem Compound151223
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot 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