Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010106
Common NameDehydrocholic acid
Systematic Name3,7,12-Trioxo-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
402.2406 (neutral)    Calculate m/z:
FormulaC24H34O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0106
PubChem CID6674
CHEBI ID31459
InChIKeyOHXPGWPVLFPUSM-KLRNGDHRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-
8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16
-,17+,18+,22+,23+,24-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])
[C@]3([H])C(=O)C[C@]2([H])CC(=O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
407.71Topological Polar
Surface Area
88.51Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.07Molar
Refractivity
107.04