Structure Database (LMSD)

Common Name
17beta-Estradiol 3-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms
LM ID
LMST05010007
Formula
C24H32O8
Exact Mass
Calculate m/z
448.20972
Sum Composition
ST 18:3;O2;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cavia porcellus (#10141)
Mammalia (#40674)
Metabolites of estradiol-17beta in guinea pig uterus late in pregnancy.,
Steroids, 1976
Pubmed ID: 1014039

String Representations

InChiKey (Click to copy)
MUOHJTRCBBDUOW-QXYWQCSFSA-N
InChi (Click to copy)
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

Other Databases

KEGG ID
C05503
HMDB ID
HMDB10322
CHEBI ID
36489
PubChem CID
440713

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 410.82
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.89
Molar Refractivity 115.08

Admin

Created at
-
Updated at
22nd Nov 2021