Structure database (LMSD)

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LM IDLMST05010062
Common NameAldosterone 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[14.2.1.0ω{1,5}.0ω{6,15}.0ω{9,14}]nonadec-9-en-
18-yl]oxy}oxane-2-carboxylic acid
Synonyms-
Exact Mass
536.2258 (neutral)    Calculate m/z:
FormulaC27H36O11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 21:4;O5;GlcA
PubChem CID160706
HMDB IDHMDB0010345
CHEBI ID88734
InChIKeyOMRIQCUHVVBJKI-QAUMJDADSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings6Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
487.63Topological Polar
Surface Area
184.19Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
11
 logP2.21Molar
Refractivity
130.14