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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:13 UTC

Update Date

2021-09-26 23:04:16 UTC

HMDB ID

HMDB0251968

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol-17beta-D-glucuronide

Description

Estradiol-17beta-D-glucuronide 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. Based on a literature review a significant number of articles have been published on Estradiol-17beta-D-glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol-17beta-d-glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol-17beta-D-glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112111382D          

 33 37  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223   -0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -3.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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  6 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0251968
     RDKit          3D
Estradiol-17beta-D-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.1800   -0.7544   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.6561   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.7766   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0989    1.6952   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534    0.2633    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0043    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -1.1899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.9285    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.0156   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.5318   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8077   -1.5359    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.2244   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.3777   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.3098   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.6632   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.1498    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3963    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    2.4636    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    2.2234    2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.7763    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    1.2925   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268    1.2513    1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -0.0209   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    0.2148   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.4607   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.6745   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.5549   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0979    0.9121    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8350    1.1018   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -0.4061    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.9029    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.8148    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.6833    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -2.5113   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.0176   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.5483   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.6226    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.3950    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.5965    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.8339    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -3.1437   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -1.7181    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.6374   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    4.0637    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4163   -1.5342   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
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  4 40  1  0
  5 41  1  0
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 33 65  1  0
M  END

  Mrv1652309112111382D          

 33 37  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9785   -2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1517   -2.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251968

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-23-8-6-14-13-5-3-12(25)10-11(13)2-4-15(14)16(23)7-9-24(23,31)33-22-19(28)17(26)18(27)20(32-22)21(29)30/h3,5,10,14-20,22,25-28,31H,2,4,6-9H2,1H3,(H,29,30)

> <INCHI_KEY>
HVODIHYQCHUNQX-UHFFFAOYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02306783731605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.8765547130000004

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.299720642156192

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5470416318851368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865715616659998

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.7631

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251968
     RDKit          3D
Estradiol-17beta-D-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.1800   -0.7544   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.6561   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.7766   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.2428   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.4125    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.8265   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    1.9399   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670    2.2194   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724    1.3874   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989    1.6952   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534    0.2633    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0043    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -1.1899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.9285    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.0156   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.5318   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.5272    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.5359    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.2244   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.3777   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.3098   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.6632   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.1498    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3963    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    2.4636    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    2.2234    2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.7763    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    1.2925   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268    1.2513    1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -0.0209   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    0.2148   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.4607   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.6745   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.5549   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.1994   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.9464   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.9121    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.4113   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.1689   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.2990   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.5637    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    2.5640   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    3.0786   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8350    1.1018   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -0.4061    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.9029    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.8148    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.6833    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -2.5113   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.0176   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.5483   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.6226    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.3950    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.5965    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.8339    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -3.1437   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -1.7181    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.6374   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    4.0637    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    2.1309   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    0.3312    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -0.7607   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4395   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    0.3109   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.5342   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 16  2  1  0
 32 22  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.357  -0.859   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.163  -1.787   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.596  -2.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.822  -3.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.255  -4.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.461  -3.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.234  -1.960   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.802  -1.395   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.440  -1.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.872  -1.568   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.213   0.521   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.893  -4.049   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.481  -5.965   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.617  -4.834   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0251968
HETATM    1  C1  UNL     1      -0.180  -0.754  -2.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.163  -0.656  -0.772  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.343   0.777  -0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.726   1.243  -0.627  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.709   0.413   0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.115   0.826  -0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.434   1.940  -0.857  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.767   2.219  -1.075  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.772   1.387  -0.573  1.00  0.00           C  
HETATM   10  O1  UNL     1      -8.099   1.695  -0.810  1.00  0.00           O  
HETATM   11  C10 UNL     1      -6.453   0.263   0.154  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.116  -0.004   0.365  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.641  -1.190   1.136  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.583  -1.929   0.331  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.567  -1.016  -0.272  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.166  -1.532  -0.086  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.702  -1.527   1.329  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.808  -1.536   1.193  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.149  -1.224  -0.211  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.397  -2.378  -0.991  1.00  0.00           O  
HETATM   21  O3  UNL     1       2.119  -0.310  -0.424  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.401  -0.663  -0.130  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.824   0.150   0.926  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.159   1.396   0.402  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.093   2.464   1.431  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.770   2.223   2.614  1.00  0.00           O  
HETATM   27  O6  UNL     1       4.394   3.776   1.100  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.637   1.293  -0.002  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.427   1.251   1.139  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.744  -0.021  -0.775  1.00  0.00           C  
HETATM   31  O8  UNL     1       6.522   0.215  -1.905  1.00  0.00           O  
HETATM   32  C24 UNL     1       4.376  -0.461  -1.263  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.614  -1.674  -1.951  1.00  0.00           O  
HETATM   34  H1  UNL     1       0.513  -1.555  -2.601  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.220   0.199  -2.699  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.181  -0.946  -2.688  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.098   0.912   0.744  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.370   1.411  -0.898  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.931   1.169  -1.701  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.854   2.299  -0.310  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.563   0.564   1.241  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.658   2.564  -1.232  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.093   3.079  -1.634  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.835   1.102  -0.452  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.200  -0.406   0.559  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.485  -1.903   1.287  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.230  -0.815   2.094  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.107  -2.683   0.976  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.161  -2.511  -0.445  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.751  -1.018  -1.387  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.089  -2.548  -0.488  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.028  -0.623   1.886  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.070  -2.395   1.918  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.118  -2.596   1.407  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.217  -0.834   1.942  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.168  -3.144  -0.397  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.475  -1.718   0.268  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.568   1.637  -0.496  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.201   4.064   0.590  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.913   2.131  -0.653  1.00  0.00           H  
HETATM   61  H28 UNL     1       6.791   0.331   1.295  1.00  0.00           H  
HETATM   62  H29 UNL     1       6.189  -0.761  -0.091  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.243  -0.440  -2.019  1.00  0.00           H  
HETATM   64  H31 UNL     1       4.030   0.311  -1.976  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.416  -1.534  -2.519  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   16   19
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   15   41
CONECT    6    7    7   12
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   11
CONECT   10   44
CONECT   11   12   12   45
CONECT   12   13
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   21
CONECT   20   56
CONECT   21   22
CONECT   22   23   32   57
CONECT   23   24
CONECT   24   25   28   58
CONECT   25   26   26   27
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   64
CONECT   33   65
END

HMDB0251968
     RDKit          3D
Estradiol-17beta-D-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.1800   -0.7544   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.6561   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.7766   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.2428   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.4125    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.8265   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    1.9399   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670    2.2194   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724    1.3874   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989    1.6952   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534    0.2633    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0043    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -1.1899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.9285    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.0156   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.5318   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.5272    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.5359    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.2244   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.3777   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.3098   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.6632   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.1498    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3963    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    2.4636    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    2.2234    2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.7763    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    1.2925   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268    1.2513    1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -0.0209   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    0.2148   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.4607   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.6745   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.5549   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.1994   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.9464   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.9121    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.4113   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.1689   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.2990   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.5637    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    2.5640   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    3.0786   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8350    1.1018   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -0.4061    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.9029    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.8148    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.6833    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -2.5113   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.0176   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.5483   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.6226    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.3950    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.5965    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.8339    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -3.1437   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -1.7181    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.6374   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    4.0637    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    2.1309   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    0.3312    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -0.7607   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4395   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    0.3109   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.5342   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 16  2  1  0
 32 22  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estradiol-17b-D-glucuronide	Generator
Estradiol-17β-D-glucuronide	Generator

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.511

Monoisotopic Molecular Weight

464.20463261

IUPAC Name

6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C24H32O9/c1-23-8-6-14-13-5-3-12(25)10-11(13)2-4-15(14)16(23)7-9-24(23,31)33-22-19(28)17(26)18(27)20(32-22)21(29)30/h3,5,10,14-20,22,25-28,31H,2,4,6-9H2,1H3,(H,29,30)

InChI Key

HVODIHYQCHUNQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Estrogen-skeleton
17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
3-hydroxysteroid
Phenanthrene
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.17	ALOGPS
logP	1.88	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.76 m³·mol⁻¹	ChemAxon
Polarizability	49.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	236.009	30932474
DeepCCS	[M+Na]+	211.237	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol-17beta-D-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)OC1OC(C(O)C(O)C1O)C(O)=O	3833.5	Standard polar	33892256
Estradiol-17beta-D-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)OC1OC(C(O)C(O)C1O)C(O)=O	4044.2	Standard non polar	33892256
Estradiol-17beta-D-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)OC1OC(C(O)C(O)C1O)C(O)=O	4309.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estradiol-17beta-D-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4641.6	Semi standard non polar	33892256
Estradiol-17beta-D-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4334.8	Standard non polar	33892256
Estradiol-17beta-D-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5096.8	Standard polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4801.8	Semi standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4562.9	Standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4945.0	Standard polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4781.2	Semi standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4557.5	Standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4920.8	Standard polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4703.0	Semi standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4605.7	Standard non polar	33892256
Estradiol-17beta-D-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(O)C=C4CCC3C1CCC2(O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4936.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9374400000-aeb24ebc382500e517f4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-D-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 10V, Positive-QTOF	splash10-0fk9-0090200000-949408c5aca652680be5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 20V, Positive-QTOF	splash10-0uxr-0692300000-975fb749fa33578ffa1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 40V, Positive-QTOF	splash10-056r-1920000000-1602f66cbf792a0fd31c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 10V, Negative-QTOF	splash10-03di-0200900000-483f9cfeb0fbd42abf79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 20V, Negative-QTOF	splash10-03fs-5921600000-1d63519ee1093c3c734b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-D-glucuronide 40V, Negative-QTOF	splash10-066u-6390400000-797228bedf54b87ea1f8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963369

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Estradiol-17beta-D-glucuronide (HMDB0251968)

MOL for HMDB0251968 (Estradiol-17beta-D-glucuronide)

3D MOL for HMDB0251968 (Estradiol-17beta-D-glucuronide)

3D SDF for HMDB0251968 (Estradiol-17beta-D-glucuronide)

3D-SDF for HMDB0251968 (Estradiol-17beta-D-glucuronide)

PDB for HMDB0251968 (Estradiol-17beta-D-glucuronide)

3D PDB for HMDB0251968 (Estradiol-17beta-D-glucuronide)

SMILES for HMDB0251968 (Estradiol-17beta-D-glucuronide)

INCHI for HMDB0251968 (Estradiol-17beta-D-glucuronide)

Structure for HMDB0251968 (Estradiol-17beta-D-glucuronide)

3D Structure for HMDB0251968 (Estradiol-17beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra