Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010039
Common Name- (W)
Systematic Name3β,7β-Dihydroxy-5α-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]
AbbrevST 24:1;O4
LIPIDBANK IDBBA0039
PubChem CID5283830
KEGG IDC07880
HMDB IDHMDB00946
CHEBI ID180939
InChIKeyRUDATBOHQWOJDD-IMRDPUKRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
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SMILES
C1[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])[C@@H](O)C[C@@]2([H])C[C@@H](O)C1
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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