Structure database (LMSD)

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LM IDLMST05010067
Common NameTetrahydroaldosterone-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[14.2.1.0ω{1,5}.0ω{6,15}.0ω{9,
14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
Synonyms-
Exact Mass
540.2571 (neutral)    Calculate m/z:
FormulaC27H40O11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 21:2;O5;GlcA
PubChem CID167918
KEGG IDC03033
HMDB IDHMDB0010357
CHEBI ID88728
InChIKeyCGIURIOFMWUPSV-RUQPETGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
O1C(C23[C@@H](C(CO)=O)CCC2C2CCC4CC(CC[C@]4(C)C2[C@]1([H])C3)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings6Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
492.91Topological Polar
Surface Area
187.35Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP2.37Molar
Refractivity
131.67