Structure Database (LMSD)

Common Name
Estrone 3-glucuronide
Systematic Name
3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010011
Formula
C24H30O8
Exact Mass
Calculate m/z
446.19407
Sum Composition
ST 18:4;O2;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
FJAZVHYPASAQKM-JBAURARKSA-N
InChi (Click to copy)
InChI=1S/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@H]1([C@@H]([C@H]([C@H](O)[C@@H](C(O)=O)O1)O)O)OC1C=CC2=C(CC[C@]3([H])[C@]2([H])CC[C@]2(C)C(CC[C@@]32[H])=O)C=1

Other Databases

KEGG ID
C11133
HMDB ID
HMDB0004483
CHEBI ID
28919
PubChem CID
115255
PDB ID
E3G

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 408.18
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.81
Molar Refractivity 113.57

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Created at
-
Updated at
23rd Nov 2021