Structure database (LMSD)

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LM IDLMST05010044
Common NameCholic acid glucuronide
Systematic Name3α-[(β-D-Glucopyranuronosyl)oxy]-7α,12α-dihydroxy-5β-cholanoic acid
Synonyms-
Exact Mass
584.3197 (neutral)    Calculate m/z:
FormulaC30H48O11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID21252309
HMDB IDHMDB0002577
InChIKeyRBLDVEUUCHVWMW-SXYQVCRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9
-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-2
6,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,2
0+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
SMILESO([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(
=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H
](C(=O)O)O1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
557.17Topological Polar
Surface Area
196.28Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP3.66Molar
Refractivity
147.32