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
Status
Active
Exact Mass
Calculate m/z
536.225765
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)
OMRIQCUHVVBJKI-RTLDGYSQSA-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)
O1C(C23[C@@H](C(CO)=O)CC[C@@]2([H])[C@]2([H])CCC4=CC(CC[C@]4(C)[C@@]2([H])[C@@]1([H])C3)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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

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Created at
-
Updated at
13th Sep 2021