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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
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
   18.7322   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.5226   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2503   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   -6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9935   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2183   -6.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -6.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6887   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2762   -6.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5137   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5800   -5.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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 35 37  1  6  0  0  0
M  END
Download

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

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
   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
   18.7322   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.5226   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2503   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   -6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9935   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   20.4512   -6.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6887   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2762   -6.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5137   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5800   -5.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  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
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 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
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 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
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 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
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 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)
https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D12C%5BC@@H%5D(O...
 OpenBabel09142113223D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:68})
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.2325   -0.6699    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.9152    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8437   -0.5353   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -1.6603   -0.9791 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2751   -1.9200   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.2342   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.6080   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6270    0.6662   -1.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.5625   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3759    1.1132    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.8385    0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1746    2.3248    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    2.6897    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.5121    1.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0724    0.0493    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.7528    2.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -0.4192    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0884    0.0214   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -1.6854    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    2.8566   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    3.8149   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    3.0316   -2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.8789   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6394   -3.1049    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -4.0154   -1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -2.4557   -0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0297   -2.7717   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9595   -0.6131    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.3572    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.8200    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.6065   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9518   -0.6832   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.3161    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.6371    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495    1.1300    0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    0.6411   -0.3657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687   -0.7993   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752    1.3976   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891    0.5971   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.5493    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.0391    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.5416   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.4376   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -1.2355   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    3.5471    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.3410    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -2.3262   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    4.6275   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -4.3047   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -3.8460   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -2.4448   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -2.2496   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -4.1132    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -2.7293    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.8023    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -2.8153    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    1.4721   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    2.6634   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.5738   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.4654    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.2404   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3998   -1.2095   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -1.0864    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -1.9622    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 49  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 53  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  6  0  0  0
 38 39  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
 42 67  1  0  0  0  0
 45 46  2  0  0  0  0
 45 68  1  0  0  0  0
 46 69  1  0  0  0  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    https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D12C%5BC@@H%5D(O... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  H   UNL     1       1.232  -0.670   0.998  1.00  0.00           H  
HETATM    2  C   UNL     1       0.838  -0.915   0.012  1.00  0.00           C  
HETATM    3  C   UNL     1       1.844  -0.535  -1.080  1.00  0.00           C  
HETATM    4  C   UNL     1       2.910  -1.660  -0.979  1.00  0.00           C  
HETATM    5  H   UNL     1       3.275  -1.920  -1.973  1.00  0.00           H  
HETATM    6  O   UNL     1       3.995  -1.234  -0.154  1.00  0.00           O  
HETATM    7  C   UNL     1       5.061  -0.608  -0.872  1.00  0.00           C  
HETATM    8  O   UNL     1       4.627   0.666  -1.352  1.00  0.00           O  
HETATM    9  C   UNL     1       4.199   1.562  -0.324  1.00  0.00           C  
HETATM   10  H   UNL     1       3.376   1.113   0.231  1.00  0.00           H  
HETATM   11  C   UNL     1       5.366   1.839   0.628  1.00  0.00           C  
HETATM   12  H   UNL     1       6.175   2.325   0.082  1.00  0.00           H  
HETATM   13  O   UNL     1       4.926   2.690   1.688  1.00  0.00           O  
HETATM   14  C   UNL     1       5.866   0.512   1.209  1.00  0.00           C  
HETATM   15  H   UNL     1       5.072   0.049   1.796  1.00  0.00           H  
HETATM   16  O   UNL     1       7.000   0.753   2.043  1.00  0.00           O  
HETATM   17  C   UNL     1       6.262  -0.419   0.059  1.00  0.00           C  
HETATM   18  H   UNL     1       7.088   0.021  -0.498  1.00  0.00           H  
HETATM   19  O   UNL     1       6.662  -1.685   0.586  1.00  0.00           O  
HETATM   20  C   UNL     1       3.740   2.857  -0.945  1.00  0.00           C  
HETATM   21  O   UNL     1       3.199   3.815  -0.177  1.00  0.00           O  
HETATM   22  O   UNL     1       3.860   3.032  -2.135  1.00  0.00           O  
HETATM   23  C   UNL     1       2.199  -2.879  -0.338  1.00  0.00           C  
HETATM   24  H   UNL     1       2.639  -3.105   0.633  1.00  0.00           H  
HETATM   25  O   UNL     1       2.292  -4.015  -1.200  1.00  0.00           O  
HETATM   26  C   UNL     1       0.745  -2.456  -0.174  1.00  0.00           C  
HETATM   27  C   UNL     1      -0.030  -2.772  -1.455  1.00  0.00           C  
HETATM   28  C   UNL     1      -0.005  -3.026   1.012  1.00  0.00           C  
HETATM   29  C   UNL     1      -1.437  -2.458   0.976  1.00  0.00           C  
HETATM   30  C   UNL     1      -1.413  -0.936   0.988  1.00  0.00           C  
HETATM   31  H   UNL     1      -0.960  -0.613   1.925  1.00  0.00           H  
HETATM   32  C   UNL     1      -2.796  -0.357   0.917  1.00  0.00           C  
HETATM   33  C   UNL     1      -3.059   0.820   0.247  1.00  0.00           C  
HETATM   34  C   UNL     1      -1.996   1.607  -0.474  1.00  0.00           C  
HETATM   35  C   UNL     1      -0.596   1.147  -0.070  1.00  0.00           C  
HETATM   36  C   UNL     1      -0.561  -0.358  -0.152  1.00  0.00           C  
HETATM   37  H   UNL     1      -0.952  -0.683  -1.117  1.00  0.00           H  
HETATM   38  C   UNL     1      -4.356   1.316   0.220  1.00  0.00           C  
HETATM   39  C   UNL     1      -5.383   0.637   0.852  1.00  0.00           C  
HETATM   40  O   UNL     1      -6.649   1.130   0.818  1.00  0.00           O  
HETATM   41  S   UNL     1      -7.472   0.641  -0.366  1.00  0.00           S  
HETATM   42  O   UNL     1      -7.869  -0.799  -0.074  1.00  0.00           O  
HETATM   43  O   UNL     1      -8.675   1.398  -0.358  1.00  0.00           O  
HETATM   44  O   UNL     1      -6.589   0.597  -1.478  1.00  0.00           O  
HETATM   45  C   UNL     1      -5.115  -0.549   1.520  1.00  0.00           C  
HETATM   46  C   UNL     1      -3.827  -1.039   1.549  1.00  0.00           C  
HETATM   47  H   UNL     1       1.369  -0.542  -2.061  1.00  0.00           H  
HETATM   48  H   UNL     1       2.289   0.438  -0.873  1.00  0.00           H  
HETATM   49  H   UNL     1       5.349  -1.236  -1.715  1.00  0.00           H  
HETATM   50  H   UNL     1       4.592   3.547   1.391  1.00  0.00           H  
HETATM   51  H   UNL     1       6.821   1.341   2.790  1.00  0.00           H  
HETATM   52  H   UNL     1       6.927  -2.326  -0.088  1.00  0.00           H  
HETATM   53  H   UNL     1       2.920   4.628  -0.620  1.00  0.00           H  
HETATM   54  H   UNL     1       3.198  -4.305  -1.373  1.00  0.00           H  
HETATM   55  H   UNL     1      -0.006  -3.846  -1.638  1.00  0.00           H  
HETATM   56  H   UNL     1      -1.064  -2.445  -1.345  1.00  0.00           H  
HETATM   57  H   UNL     1       0.429  -2.250  -2.295  1.00  0.00           H  
HETATM   58  H   UNL     1      -0.037  -4.113   0.941  1.00  0.00           H  
HETATM   59  H   UNL     1       0.487  -2.729   1.938  1.00  0.00           H  
HETATM   60  H   UNL     1      -1.937  -2.802   0.070  1.00  0.00           H  
HETATM   61  H   UNL     1      -1.986  -2.815   1.847  1.00  0.00           H  
HETATM   62  H   UNL     1      -2.120   1.472  -1.548  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.109   2.663  -0.232  1.00  0.00           H  
HETATM   64  H   UNL     1       0.141   1.574  -0.750  1.00  0.00           H  
HETATM   65  H   UNL     1      -0.384   1.465   0.951  1.00  0.00           H  
HETATM   66  H   UNL     1      -4.565   2.240  -0.298  1.00  0.00           H  
HETATM   67  H   UNL     1      -8.400  -1.210  -0.771  1.00  0.00           H  
HETATM   68  H   UNL     1      -5.912  -1.086   2.013  1.00  0.00           H  
HETATM   69  H   UNL     1      -3.618  -1.962   2.069  1.00  0.00           H  
CONECT    1    2                                                      
CONECT    2    1    3   26   36                                       
CONECT    3    2    4   47   48                                       
CONECT    4    3    5    6   23                                       
CONECT    5    4                                                      
CONECT    6    4    7                                                 
CONECT    7    6    8   17   49                                       
CONECT    8    7    9                                                 
CONECT    9    8   10   11   20                                       
CONECT   10    9                                                      
CONECT   11    9   12   13   14                                       
CONECT   12   11                                                      
CONECT   13   11   50                                                 
CONECT   14   11   15   16   17                                       
CONECT   15   14                                                      
CONECT   16   14   51                                                 
CONECT   17   14   18    7   19                                       
CONECT   18   17                                                      
CONECT   19   17   52                                                 
CONECT   20    9   21   22   22                                       
CONECT   21   20   53                                                 
CONECT   22   20   20                                                 
CONECT   23    4   24   25   26                                       
CONECT   24   23                                                      
CONECT   25   23   54                                                 
CONECT   26   23    2   27   28                                       
CONECT   27   26   55   56   57                                       
CONECT   28   26   29   58   59                                       
CONECT   29   28   30   60   61                                       
CONECT   30   29   31   32   36                                       
CONECT   31   30                                                      
CONECT   32   30   33   33   46                                       
CONECT   33   32   32   34   38                                       
CONECT   34   33   35   62   63                                       
CONECT   35   34   36   64   65                                       
CONECT   36   35    2   30   37                                       
CONECT   37   36                                                      
CONECT   38   33   39   39   66                                       
CONECT   39   38   38   40   45                                       
CONECT   40   39   41                                                 
CONECT   41   40   42   43   43                                       
CONECT   41   44   44                                                 
CONECT   42   41   67                                                 
CONECT   43   41   41                                                 
CONECT   44   41   41                                                 
CONECT   45   39   46   46   68                                       
CONECT   46   45   45   32   69                                       
CONECT   47    3                                                      
CONECT   48    3                                                      
CONECT   49    7                                                      
CONECT   50   13                                                      
CONECT   51   16                                                      
CONECT   52   19                                                      
CONECT   53   21                                                      
CONECT   54   25                                                      
CONECT   55   27                                                      
CONECT   56   27                                                      
CONECT   57   27                                                      
CONECT   58   28                                                      
CONECT   59   28                                                      
CONECT   60   29                                                      
CONECT   61   29                                                      
CONECT   62   34                                                      
CONECT   63   34                                                      
CONECT   64   35                                                      
CONECT   65   35                                                      
CONECT   66   38                                                      
CONECT   67   42                                                      
CONECT   68   45                                                      
CONECT   69   46                                                      
MASTER        0    0    0    0    0    0    0    0   69    0   69    0
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 Stereo Labels
Synonyms
ValueSource
Estriol 3-sulfuric acid 16-glucuronideGenerator
Estriol 3-sulphate 16-glucuronideGenerator
Estriol 3-sulphuric acid 16-glucuronideGenerator
(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
Estriol 3-sulfate 16-glucuronide, (16beta,17beta)-isomerHMDB
Estriol-3-sulfate 16-glucosiduronate, (16alpha)-isomerHMDB
(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
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
Retention Indices
Underivatized
Not Available
Derivatized
DerivativeValueReference
Estriol 3-sulfate 16-glucuronide,1TMS,#14434.1553Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TMS,#24429.7383Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TMS,#34431.285Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TMS,#44393.113Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TMS,#54460.966Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TMS,#64455.813Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#14345.5396Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#24352.9316Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#34369.9663Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#44373.5205Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#54379.5835Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#64325.241Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#74360.3237Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#84377.4043Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#94376.1235Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#104343.5205Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#114387.143Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#124395.6294Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#134334.1343Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#144340.4243Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TMS,#154398.503Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#14296.0205Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#24324.322Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#34310.572Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#44300.356Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#54303.5337Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#64310.078Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#74298.2466Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#84317.9614Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#94311.9463Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#104321.897Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#114288.288Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#124294.4653Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#134278.173Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#144307.2437Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#154303.7305Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#164329.0127Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#174305.3867Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#184300.1167Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#194335.85Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TMS,#204293.924Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#14282.6504Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#24272.4707Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#34262.0254Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#44298.284Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#54286.1343Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#64271.2715Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#74280.8945Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#84257.483Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#94275.3564Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#104268.536Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#114271.408Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#124261.741Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#134251.111Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#144267.2915Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,4TMS,#154277.8364Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#14677.632Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#24683.5396Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#34677.87Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#44676.171Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#54695.3765Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,1TBDMS,#64687.185Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#14844.2944Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#24847.8394Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#34822.3457Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#44819.2065Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#54817.9795Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#64818.7544Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#74852.886Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#84827.8257Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#94829.415Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#104849.522Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#114843.7046Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#124829.482Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#134849.5747Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#144809.338Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,2TBDMS,#154850.502Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#15027.291Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#25002.147Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#34968.4907Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#44959.98Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#55015.1978Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#65004.145Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#74981.1978Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#84956.223Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#94954.031Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#104937.7637Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#115007.4263Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#124973.7583Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#134946.6025Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#145007.552Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#154987.0723Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#164957.123Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#175034.4023Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#184996.302Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#194973.9395Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Estriol 3-sulfate 16-glucuronide,3TBDMS,#204983.1177Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-6249350000-317fea4e7b62a27fcd792017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3339016000-1e8cf725fc89c11b2b942017-10-06View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-0gdj-0009070000-daa124cbb6b8e2e3b51f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0uy0-0159010000-937b11197960c05e44322016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0uxr-0394000000-3dec314342d2e27ab5312016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-00kg-3306490000-5cba7d5ffaec99310c8f2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-014j-2239510000-640e9973f8698cd53bd52016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-015i-9258000000-7173317347e8b38f90ca2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-004j-0004290000-7f3c2c1fe22da320763b2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0faj-0249440000-79fdd3e3df637d7b9f042021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-1010-1449000000-608a5a907f7c557f14382021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0006-0000090000-94647094a081d0834b7c2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-054n-6809470000-f3ab21d831082994a5422021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-014j-4109000000-6220626ca9f4cbb35b0f2021-09-08View 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 ID88727  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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