Structure database (LMSD)

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LM IDLMST04010032
Common NameChenodeoxycholic Acid (W)
Systematic Name3α,7α-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 IDBBA0032
PubChem CID10133
KEGG IDC02528
HMDB IDHMDB0000518
CHEBI ID16755
SWISSLIPIDS IDSLM:000000861
InChIKeyRUDATBOHQWOJDD-BSWAIDMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-1
6(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/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])[C@H](O)C[C@]2([H])C[C@H](O)C1
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