Structure database (LMSD)

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LM IDLMST05010016
Common Name6α-Glucuronosylhyodeoxycholate
Systematic Name3α,6α-dihydroxy-5β-cholan-24-oic acid 6-D-glucuronide
Synonyms-
Exact Mass
568.3247 (neutral)    Calculate m/z:
FormulaC30H48O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443097
KEGG IDC11246
InChIKeyMAXKTGFGXCXJFY-HHUAQUJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35
)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,2
8,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23+
,24+,25-,26+,28-,29-,30-/m1/s1
SMILESO([C@@H]1[C@]2([H])C[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H]
)[C@]2([H])C1)[C@H](C)CCC(=O)O)O)[C@@H]1O[C@@H]([C@H]([C@H](O)[C@H]1O)O)C(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
548.38Topological Polar
Surface Area
176.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP4.40Molar
Refractivity
145.41