Structure database (LMSD)

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LM IDLMST04010104
Common Name-
Systematic Name3α,9α,11β-Trihydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
408.2876 (neutral)    Calculate m/z:
FormulaC24H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O5
LIPIDBANK IDBBA0104
PubChem CID5283884
InChIKeyIGSFPMNAJAGINF-BOYKILLESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-20,25-26,29H,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(O)[C@@H](O)C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
415.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.45Molar
Refractivity
111.64