Structure database (LMSD)

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LM IDLMST05010066
Common NameLithocholic acid 3-O-glucuronide
Systematic Name3α-(β-D-glucopyranuronosyloxy)-5β-cholan-24-oic acid
SynonymsLithocholate 3-O-glucuronide
Exact Mass
552.3298 (neutral)    Calculate m/z:
FormulaC30H48O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 24:1;O3;GlcA
PubChem CID126511
KEGG IDC03033
HMDB IDHMDB0002513
CHEBI ID137921
InChIKeyGIQXKAXWRLHLDD-VYACWCJYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
539.59Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP5.14Molar
Refractivity
143.51