Structure Database (LMSD)
Common Name
Tetrahydroaldosterone-3-glucuronide
Systematic Name
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
Synonyms
LM ID
LMST05010067
Formula
Exact Mass
Calculate m/z
540.257065
Sum Composition
Status
Active
3D model of Tetrahydroaldosterone-3-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CGIURIOFMWUPSV-QXFYTWHUSA-N
InChi (Click to copy)
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11-,12-,13+,14+,15-,17+,18-,19+,20+,21-,22+,24-,25?,26+,27-/m1/s1
SMILES (Click to copy)
O1C(O)[C@@]23[C@@H](C(CO)=O)CC[C@@]2([H])[C@]2([H])CC[C@]4([H])C[C@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)CC[C@]4(C)[C@@]2([H])[C@]1([H])C3
References
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
6
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
492.91
Topological Polar Surface Area
187.35
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
2.37
Molar Refractivity
131.67
Admin
Created at
-
Updated at
9th Mar 2021