Structure database (LMSD)

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LM IDLMST04010022
Common Name-
Systematic Name3α,4β-dihydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
392.2927 (neutral)    Calculate m/z:
FormulaC24H40O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0022
PubChem CID5283818
InChIKeyLKUNZSUKADSCME-MZWKDJGJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19
,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,1
7+,18+,19-,20-,22-,23-,24-/m1/s1
SMILESC1[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@@H](O)[C@H](O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
406.84Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.05Molar
Refractivity
109.67