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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010382
Common Name-
Systematic Name3,12-Dioxo-5β-chol-8(14)-en-24-oic Acid
Synonyms-
Exact Mass
386.2457 (neutral)    Calculate m/z:
FormulaC24H34O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:4;O4
LIPIDBANK IDBBA0666
PubChem CID5284126
InChIKeyORVKCJUXPZHSHU-MPIMAAFCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,18,20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,18-,20+,23+,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CCC4=C3CC[C@]2([H])CC(=O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
398.92Topological Polar
Surface Area
71.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.96Molar
Refractivity
106.69