Structure database (LMSD)

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LM IDLMST05010029
Common Name-
Systematic Name(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-
Glucopyranosiduronic acid
Synonyms-
Exact Mass
641.3411 (neutral)    Calculate m/z:
FormulaC32H51NO12
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID21252304
HMDB IDHMDB02472
InChIKeyBWWWIHHYPYDOJQ-VXRFQTOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(1
7,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)4
3/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+
,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/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)NCC(=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 Atoms45Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
608.92Topological Polar
Surface Area
225.38Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP3.06Molar
Refractivity
160.82