Structure Database (LMSD)
Common Name
Aldosterone 18-glucuronide
Systematic Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid
Synonyms
LM ID
LMST05010062
Formula
Exact Mass
Calculate m/z
536.225766
Sum Composition
Status
Curated
3D model of Aldosterone 18-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
References
String Representations
InChiKey (Click to copy)
OMRIQCUHVVBJKI-QAUMJDADSA-N
InChi (Click to copy)
InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13-,14-,15+,17-,18+,19-,20-,21+,22-,24-,25?,26-,27+/m0/s1
SMILES (Click to copy)
O1[C@H](C(=O)O)[C@H]([C@@H]([C@H]([C@@H]1OC1O[C@H]2C[C@]31[C@@H](C(=O)CO)CC[C@@]3([H])[C@]1([H])CCC3=CC(=O)CC[C@]3(C)[C@]12[H])O)O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
6
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
487.63
Topological Polar Surface Area
184.19
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
11
logP
2.21
Molar Refractivity
130.14
Admin
Created at
-
Updated at
22nd Aug 2022