Structure database (LMSD)

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LM IDLMST05010048
Common NameGlycochenodeoxycholic acid 3-glucuronide
Systematic Name-
Synonyms-
Exact Mass
625.3462 (neutral)    Calculate m/z:
FormulaC32H51NO11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263370
HMDB IDHMDB02579
CHEBI ID166729
InChIKeyABFZMYIIUREPLL-ASWJIRIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
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SMILES
O([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)[C@@]4(C)CC[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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
600.13Topological Polar
Surface Area
205.15Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP3.80Molar
Refractivity
158.91