Structure Database (LMSD)

Common Name
16alpha,17beta-Estriol 17-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,16α,17β-triol 17-D-glucuronide
Synonyms
LM ID
LMST05010019
Status
Active
Exact Mass
Calculate m/z
464.204635
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CZGFLAQOJPXVRV-FLVROIOLSA-N
InChi (Click to copy)
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
SMILES (Click to copy)
[C@H]1([C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]1[C@]2(C)[C@]([H])([C@@]3([H])[C@]([H])(CC2)C2C(CC3)=CC(O)=CC=2)C[C@H]1O)C(O)=O)O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 419.61
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.50
Molar Refractivity 116.89

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Created at
-
Updated at
23rd Nov 2021