Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04020041
Common NameDihomoavicholic acid
Systematic Name24-dihomo-3α,7α,16α-trihydroxy-5β-cholan-26-oic acid
Synonyms-
Exact Mass
436.3189 (neutral)    Calculate m/z:
FormulaC26H44O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O5
PubChem CID118701776
InChIKeyUVPXQNAFSCJRMX-GQILHKQBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O5/c1-15(6-4-5-7-22(30)31)24-21(29)14-19-23-18(9-11-26(19,24)3)25(2)10-8-17(27)12-16(25)13-20(23)28/h15-21,23-24,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17-,18+,19+,20-,21-,23-,24+,25+,26+/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=O)O)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
450.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.09Molar
Refractivity
120.81