Structure database (LMSD)

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LM IDLMST04010024
Common NameHyodeoxycholic acid
Systematic Name3α,6α-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 IDBBA0024
PubChem Compound ID (CID)5283820
METABOLOMICS ID-
KEGG ID-
HMDB IDHMDB00733
YMDB ID-
CHEBI ID52023
InChIKeyDGABKXLVXPYZII-SIBKNCMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(2
0,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,
18+,19+,20+,21+,23-,24-/m1/s1
SMILESC[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@
H]3CC[C@]21C
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    
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